4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide

C24H24BrN5O2 — CID 59495421

IUPAC4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2ccc(OCC=C)c(Br)c2)cc1
InChIInChI=1S/C24H24BrN5O2/c1-2-14-32-21-13-10-17(15-20(21)25)22(24(31)30-29-19-6-4-3-5-7-19)28-18-11-8-16(9-12-18)23(26)27/h2-13,15,22,28-29H,1,14H2,(H3,26,27)(H,30,31)
InChIKeyNADXNFZLZBMBTJ-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.59
Rot. Bonds10

About 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide

4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide (PubChem CID 59495421) has the molecular formula C24H24BrN5O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
PubChem CID59495421
Molecular FormulaC24H24BrN5O2
Molecular Weight494.39 g/mol
Exact Mass493.11
IUPAC Name4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2ccc(OCC=C)c(Br)c2)cc1
InChIInChI=1S/C24H24BrN5O2/c1-2-14-32-21-13-10-17(15-20(21)25)22(24(31)30-29-19-6-4-3-5-7-19)28-18-11-8-16(9-12-18)23(26)27/h2-13,15,22,28-29H,1,14H2,(H3,26,27)(H,30,31)
InChIKeyNADXNFZLZBMBTJ-UHFFFAOYSA-N
XLogP4.59
TPSA112.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652676
2-[2-[2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetyl]hydrazinyl]benzoic acid
CID 59495456
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-oxo-2-(2-pyridin-2-ylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495280
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;ethane;2,2,2-trifluoroacetic acid
CID 143213206
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(4-chloropyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495486
4-[[1-[3,4-bis(prop-2-enoxy)phenyl]-2-[2-(3-fluoropyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495402
4-[[2-[2-(2-bromophenyl)hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68653160
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide (CID 59495421) is 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2ccc(OCC=C)c(Br)c2)cc1.
What is the InChIKey of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The InChIKey is NADXNFZLZBMBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O2/c1-2-14-32-21-13-10-17(15-20(21)25)22(24(31)30-29-19-6-4-3-5-7-19)28-18-11-8-16(9-12-18)23(26)27/h2-13,15,22,28-29H,1,14H2,(H3,26,27)(H,30,31).
What are the key properties of 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide has a molecular weight of 494.39 g/mol, XLogP of 4.59, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).