3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide

C20H20N6O — CID 155134753

IUPAC3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
SMILES[H]/N=C(\c1ccncc1)c1cc(NC(=O)c2ccc(N)c(N)c2C)ccc1N
InChIInChI=1S/C20H20N6O/c1-11-14(3-5-17(22)18(11)23)20(27)26-13-2-4-16(21)15(10-13)19(24)12-6-8-25-9-7-12/h2-10,24H,21-23H2,1H3,(H,26,27)/b24-19+
InChIKeyOCNNZAUHJNMZAI-LYBHJNIJSA-N
MW360.42 g/mol
LogP2.81
Rot. Bonds4

About 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide

3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide (PubChem CID 155134753) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
PubChem CID155134753
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
SMILES[H]/N=C(\c1ccncc1)c1cc(NC(=O)c2ccc(N)c(N)c2C)ccc1N
InChIInChI=1S/C20H20N6O/c1-11-14(3-5-17(22)18(11)23)20(27)26-13-2-4-16(21)15(10-13)19(24)12-6-8-25-9-7-12/h2-10,24H,21-23H2,1H3,(H,26,27)/b24-19+
InChIKeyOCNNZAUHJNMZAI-LYBHJNIJSA-N
XLogP2.81
TPSA143.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
N-[4-amino-3-(benzenecarboximidoyl)phenyl]-6-methyl-1H-benzimidazole-5-carboxamide;molecular hydrogen
CID 155698794
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-methylbenzamide
CID 155481757
(6Z)-1-amino-N-[4-amino-3-(benzenecarboximidoyl)phenyl]-6-(aminomethylidene)-4-methylpyridine-3-carboxamide
CID 155134088
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-4-cyano-1,3-dimethylpyrrole-2-carboxamide
CID 155575010
N-[4-amino-3-(5-propan-2-yloxypyridine-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482084
2-(pyridine-4-carboximidoyl)-4-(triazol-1-yl)aniline
CID 87918756
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 155135077
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 155135058
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-methyl-1H-imidazo[4,5-b]pyridine-6-carboxamide;molecular hydrogen
CID 155698826
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide?
The IUPAC name of 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide (CID 155134753) is 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide?
The canonical SMILES for 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide is [H]/N=C(\c1ccncc1)c1cc(NC(=O)c2ccc(N)c(N)c2C)ccc1N.
What is the InChIKey of 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide?
The InChIKey is OCNNZAUHJNMZAI-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H20N6O/c1-11-14(3-5-17(22)18(11)23)20(27)26-13-2-4-16(21)15(10-13)19(24)12-6-8-25-9-7-12/h2-10,24H,21-23H2,1H3,(H,26,27)/b24-19+.
What are the key properties of 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide?
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide has a molecular weight of 360.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 155134753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).