(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone

C17H18ClN3O — CID 19607927

IUPAC(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2Cl)c2ccccc2C1
InChIInChI=1S/C17H18ClN3O/c1-20-8-9-21(16-5-3-2-4-12(16)11-20)17(22)14-7-6-13(19)10-15(14)18/h2-7,10H,8-9,11,19H2,1H3
InChIKeyQWRMKQAFAUODMU-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.01
Rot. Bonds1

About (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone

(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone (PubChem CID 19607927) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
PubChem CID19607927
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2Cl)c2ccccc2C1
InChIInChI=1S/C17H18ClN3O/c1-20-8-9-21(16-5-3-2-4-12(16)11-20)17(22)14-7-6-13(19)10-15(14)18/h2-7,10H,8-9,11,19H2,1H3
InChIKeyQWRMKQAFAUODMU-UHFFFAOYSA-N
XLogP3.01
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The IUPAC name of (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone (CID 19607927) is (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The canonical SMILES for (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone is CN1CCN(C(=O)c2ccc(N)cc2Cl)c2ccccc2C1.
What is the InChIKey of (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
The InChIKey is QWRMKQAFAUODMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-20-8-9-21(16-5-3-2-4-12(16)11-20)17(22)14-7-6-13(19)10-15(14)18/h2-7,10H,8-9,11,19H2,1H3.
What are the key properties of (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone?
(4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone has a molecular weight of 315.80 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-chlorophenyl)-(4-methyl-3,5-dihydro-2H-1,4-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 19607927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).