4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide

C114H94FN31O — CID 157197826

IUPAC4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(OC)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccn3)c2)cc1.[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#C)cc1
InChIInChI=1S/C22H19N5O.C21H16FN5.C21H17N5.C20H16N6.2C15H13N5/c1-28-21-13-7-16(8-14-21)5-6-17-3-2-4-20(15-17)26-27-25-19-11-9-18(10-12-19)22(23)24;22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24;22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16;21-20(22)16-8-11-18(12-9-16)24-26-25-19-6-3-4-15(14-19)7-10-17-5-1-2-13-23-17;1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17;1-2-11-5-3-4-6-14(11)19-20-18-13-9-7-12(8-10-13)15(16)17/h2-4,7-15H,1H3,(H3,23,24)(H,25,26);1-3,6-14H,(H3,23,24)(H,25,26);1-8,11-15H,(H3,22,23)(H,24,25);1-6,8-9,11-14H,(H3,21,22)(H,24,25);2*1,3-10H,(H3,16,17)(H,18,19)
InChIKeyAQLKYQKCODLECW-UHFFFAOYSA-N
MW1933.22 g/mol
LogP23.59
Rot. Bonds25

About 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide

4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide (PubChem CID 157197826) has the molecular formula C114H94FN31O and a molecular weight of 1933.22 g/mol. Its IUPAC name is 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide
PubChem CID157197826
Molecular FormulaC114H94FN31O
Molecular Weight1933.22 g/mol
Exact Mass1931.82
IUPAC Name4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(OC)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccn3)c2)cc1.[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#C)cc1
InChIInChI=1S/C22H19N5O.C21H16FN5.C21H17N5.C20H16N6.2C15H13N5/c1-28-21-13-7-16(8-14-21)5-6-17-3-2-4-20(15-17)26-27-25-19-11-9-18(10-12-19)22(23)24;22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24;22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16;21-20(22)16-8-11-18(12-9-16)24-26-25-19-6-3-4-15(14-19)7-10-17-5-1-2-13-23-17;1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17;1-2-11-5-3-4-6-14(11)19-20-18-13-9-7-12(8-10-13)15(16)17/h2-4,7-15H,1H3,(H3,23,24)(H,25,26);1-3,6-14H,(H3,23,24)(H,25,26);1-8,11-15H,(H3,22,23)(H,24,25);1-6,8-9,11-14H,(H3,21,22)(H,24,25);2*1,3-10H,(H3,16,17)(H,18,19)
InChIKeyAQLKYQKCODLECW-UHFFFAOYSA-N
XLogP23.59
TPSA541.84 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001933.22
LogP ≤ 523.59
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide (CID 157197826) is 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(F)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccc(OC)cc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1.[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccn3)c2)cc1.[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#C)cc1.
What is the InChIKey of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide?
The InChIKey is AQLKYQKCODLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O.C21H16FN5.C21H17N5.C20H16N6.2C15H13N5/c1-28-21-13-7-16(8-14-21)5-6-17-3-2-4-20(15-17)26-27-25-19-11-9-18(10-12-19)22(23)24;22-18-10-6-15(7-11-18)4-5-16-2-1-3-20(14-16)26-27-25-19-12-8-17(9-13-19)21(23)24;22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16;21-20(22)16-8-11-18(12-9-16)24-26-25-19-6-3-4-15(14-19)7-10-17-5-1-2-13-23-17;1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17;1-2-11-5-3-4-6-14(11)19-20-18-13-9-7-12(8-10-13)15(16)17/h2-4,7-15H,1H3,(H3,23,24)(H,25,26);1-3,6-14H,(H3,23,24)(H,25,26);1-8,11-15H,(H3,22,23)(H,24,25);1-6,8-9,11-14H,(H3,21,22)(H,24,25);2*1,3-10H,(H3,16,17)(H,18,19).
What are the key properties of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide?
4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide has a molecular weight of 1933.22 g/mol, XLogP of 23.59, 25 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide is sourced from PubChem (CID 157197826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).