1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide

C19H19ClN4O — CID 11394118

IUPAC1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C19H19ClN4O/c1-11-8-14(5-7-17(11)21)18-16-10-15(20)6-4-13(16)9-12(2)24(23-18)19(25)22-3/h4-10H,21H2,1-3H3,(H,22,25)
InChIKeySHTROIIMUUTNKK-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.00
Rot. Bonds1

About 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide

1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide (PubChem CID 11394118) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide
PubChem CID11394118
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C19H19ClN4O/c1-11-8-14(5-7-17(11)21)18-16-10-15(20)6-4-13(16)9-12(2)24(23-18)19(25)22-3/h4-10H,21H2,1-3H3,(H,22,25)
InChIKeySHTROIIMUUTNKK-UHFFFAOYSA-N
XLogP4.00
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide (CID 11394118) is 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(N)c(C)c2)c2cc(Cl)ccc2C=C1C.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide?
The InChIKey is SHTROIIMUUTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-11-8-14(5-7-17(11)21)18-16-10-15(20)6-4-13(16)9-12(2)24(23-18)19(25)22-3/h4-10H,21H2,1-3H3,(H,22,25).
What are the key properties of 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide?
1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-8-chloro-N,4-dimethyl-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 11394118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).