7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C21H25ClN6O — CID 126706475

IUPAC7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2ccc(/C(N)=C/N(C)N)cc2CC1C
InChIInChI=1S/C21H25ClN6O/c1-13-10-16-11-15(19(23)12-27(3)24)6-9-18(16)20(26-28(13)21(29)25-2)14-4-7-17(22)8-5-14/h4-9,11-13H,10,23-24H2,1-3H3,(H,25,29)/b19-12-
InChIKeyRQDBFTAXOSZNAC-UNOMPAQXSA-N
MW412.93 g/mol
LogP2.74
Rot. Bonds3

About 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 126706475) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID126706475
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2ccc(/C(N)=C/N(C)N)cc2CC1C
InChIInChI=1S/C21H25ClN6O/c1-13-10-16-11-15(19(23)12-27(3)24)6-9-18(16)20(26-28(13)21(29)25-2)14-4-7-17(22)8-5-14/h4-9,11-13H,10,23-24H2,1-3H3,(H,25,29)/b19-12-
InChIKeyRQDBFTAXOSZNAC-UNOMPAQXSA-N
XLogP2.74
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 126706475) is 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Cl)cc2)c2ccc(/C(N)=C/N(C)N)cc2CC1C.
What is the InChIKey of 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is RQDBFTAXOSZNAC-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-13-10-16-11-15(19(23)12-27(3)24)6-9-18(16)20(26-28(13)21(29)25-2)14-4-7-17(22)8-5-14/h4-9,11-13H,10,23-24H2,1-3H3,(H,25,29)/b19-12-.
What are the key properties of 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 412.93 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-1-(4-chlorophenyl)-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 126706475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).