N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

C16H16ClN3O — CID 63101003

IUPACN-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O/c17-13-5-7-14(8-6-13)19-16(21)20-10-9-18-11-12-3-1-2-4-15(12)20/h1-8,18H,9-11H2,(H,19,21)
InChIKeyKXBMTYWPURHRJB-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.48
Rot. Bonds1

About N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide

N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (PubChem CID 63101003) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
PubChem CID63101003
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O/c17-13-5-7-14(8-6-13)19-16(21)20-10-9-18-11-12-3-1-2-4-15(12)20/h1-8,18H,9-11H2,(H,19,21)
InChIKeyKXBMTYWPURHRJB-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101168
6-chloro-N-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134093336
azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79151682
piperidin-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 79155023
N-(4-aminophenyl)-2,3-dihydroindole-1-carboxamide
CID 43469027
CID 144672697
CID 144672697
cycloheptyl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
CID 119521255
N-(3,4-difluorophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991230
N-ethyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 79163104
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
CID 107990256
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522
7-(4-cyclohexylphenyl)-N-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 70854021

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide (CID 63101003) is N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCNCc2ccccc21.
What is the InChIKey of N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
The InChIKey is KXBMTYWPURHRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-13-5-7-14(8-6-13)19-16(21)20-10-9-18-11-12-3-1-2-4-15(12)20/h1-8,18H,9-11H2,(H,19,21).
What are the key properties of N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide?
N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide has a molecular weight of 301.78 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide is sourced from PubChem (CID 63101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).