8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C18H19ClN4O — CID 90368394

IUPAC8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(N)ccc2CC1C
InChIInChI=1S/C18H19ClN4O/c1-11-9-13-5-8-15(20)10-16(13)17(22-23(11)18(24)21-2)12-3-6-14(19)7-4-12/h3-8,10-11H,9,20H2,1-2H3,(H,21,24)
InChIKeyIMQIEERAGQHTEL-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.26
Rot. Bonds1

About 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 90368394) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID90368394
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(N)ccc2CC1C
InChIInChI=1S/C18H19ClN4O/c1-11-9-13-5-8-15(20)10-16(13)17(22-23(11)18(24)21-2)12-3-6-14(19)7-4-12/h3-8,10-11H,9,20H2,1-2H3,(H,21,24)
InChIKeyIMQIEERAGQHTEL-UHFFFAOYSA-N
XLogP3.26
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.26
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 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 90368394) is 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(N)ccc2CC1C.
What is the InChIKey of 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is IMQIEERAGQHTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-11-9-13-5-8-15(20)10-16(13)17(22-23(11)18(24)21-2)12-3-6-14(19)7-4-12/h3-8,10-11H,9,20H2,1-2H3,(H,21,24).
What are the key properties of 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 342.83 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 90368394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).