2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide

C17H20N6 — CID 123985217

IUPAC2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)C/C(CN)=N\c1ccccc1)c1ccccc1N
InChIInChI=1S/C17H20N6/c18-11-13(22-12-6-2-1-3-7-12)10-16(20)23-17(21)14-8-4-5-9-15(14)19/h1-9H,10-11,18-19H2,(H3,20,21,23)/b22-13+
InChIKeyPZJCLNLDSPFLJI-LPYMAVHISA-N
MW308.39 g/mol
LogP2.07
Rot. Bonds5

About 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide

2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide (PubChem CID 123985217) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide
PubChem CID123985217
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide
SMILES[H]/N=C(\N=C(/N)C/C(CN)=N\c1ccccc1)c1ccccc1N
InChIInChI=1S/C17H20N6/c18-11-13(22-12-6-2-1-3-7-12)10-16(20)23-17(21)14-8-4-5-9-15(14)19/h1-9H,10-11,18-19H2,(H3,20,21,23)/b22-13+
InChIKeyPZJCLNLDSPFLJI-LPYMAVHISA-N
XLogP2.07
TPSA126.63 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-3-(2-aminophenyl)pent-3-en-2-ylidene]ethanimidamide
CID 173486589
2-amino-N-[1-amino-4-imino-3-(thiophen-2-ylmethylsulfanyl)butylidene]benzenecarboximidamide
CID 123707857
1-carbamimidoylguanidine;1-(diaminomethylidene)-2-phenylguanidine
CID 176518410
1,3-dibromo-N-phenylpropan-2-imine
CID 159189914
1-carbamimidoyl-1-ethyl-2-phenylguanidine
CID 175345301
N',2-diaminobenzenecarboximidamide
CID 10307874
2-phenyliminopropane-1,3-diol
CID 159189915
1-anilino-2-phenylguanidine
CID 18758781
2-(2,3-dichlorophenyl)-2-phenyliminoethanimidamide
CID 11392192
2-phenyldiazenylbenzenecarboximidamide
CID 154141709
2-(4-fluorobenzenecarboximidoyl)aniline
CID 86616565
2-phenyl-2-phenyliminoethanamine
CID 118895747

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide?
The IUPAC name of 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide (CID 123985217) is 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide.
What is the SMILES notation for 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide?
The canonical SMILES for 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide is [H]/N=C(\N=C(/N)C/C(CN)=N\c1ccccc1)c1ccccc1N.
What is the InChIKey of 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide?
The InChIKey is PZJCLNLDSPFLJI-LPYMAVHISA-N. The full InChI is InChI=1S/C17H20N6/c18-11-13(22-12-6-2-1-3-7-12)10-16(20)23-17(21)14-8-4-5-9-15(14)19/h1-9H,10-11,18-19H2,(H3,20,21,23)/b22-13+.
What are the key properties of 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide?
2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide has a molecular weight of 308.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,4-diamino-3-phenyliminobutylidene)benzenecarboximidamide is sourced from PubChem (CID 123985217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).