3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

C17H19N3O — CID 107388767

IUPAC3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C17H19N3O/c1-13-12-20(16-10-6-5-7-14(16)11-18-13)17(21)19-15-8-3-2-4-9-15/h2-10,13,18H,11-12H2,1H3,(H,19,21)
InChIKeyKZNGUYQBJJOHSJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.22
Rot. Bonds1

About 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (PubChem CID 107388767) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
PubChem CID107388767
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESCC1CN(C(=O)Nc2ccccc2)c2ccccc2CN1
InChIInChI=1S/C17H19N3O/c1-13-12-20(16-10-6-5-7-14(16)11-18-13)17(21)19-15-8-3-2-4-9-15/h2-10,13,18H,11-12H2,1H3,(H,19,21)
InChIKeyKZNGUYQBJJOHSJ-UHFFFAOYSA-N
XLogP3.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopropyl-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388751
3-methyl-N-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 107388759
2,2-dimethyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 107388590
furan-2-yl-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388672
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-pyridin-2-ylmethanone
CID 107388591
(5-chlorothiophen-2-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388486
2-cyclohexyl-1-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)ethanone
CID 107388600
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388513
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-(oxolan-2-yl)methanone
CID 107388687
(6-methyl-2-pyridinyl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388638
(2-chlorofuran-3-yl)-(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 107388653

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The IUPAC name of 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (CID 107388767) is 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The canonical SMILES for 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is CC1CN(C(=O)Nc2ccccc2)c2ccccc2CN1.
What is the InChIKey of 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The InChIKey is KZNGUYQBJJOHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-12-20(16-10-6-5-7-14(16)11-18-13)17(21)19-15-8-3-2-4-9-15/h2-10,13,18H,11-12H2,1H3,(H,19,21).
What are the key properties of 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide has a molecular weight of 281.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 107388767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).