4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide

C16H16ClN3O — CID 63101672

IUPAC4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
SMILESNC(=O)c1ccc(Cl)cc1N1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O/c17-12-5-6-13(16(18)21)15(9-12)20-8-7-19-10-11-3-1-2-4-14(11)20/h1-6,9,19H,7-8,10H2,(H2,18,21)
InChIKeyCBEVFCFHWJNYNQ-UHFFFAOYSA-N
MW301.78 g/mol
LogP2.68
Rot. Bonds2

About 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide

4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide (PubChem CID 63101672) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
PubChem CID63101672
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
SMILESNC(=O)c1ccc(Cl)cc1N1CCNCc2ccccc21
InChIInChI=1S/C16H16ClN3O/c17-12-5-6-13(16(18)21)15(9-12)20-8-7-19-10-11-3-1-2-4-14(11)20/h1-6,9,19H,7-8,10H2,(H2,18,21)
InChIKeyCBEVFCFHWJNYNQ-UHFFFAOYSA-N
XLogP2.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63101108
2-chloro-6-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide
CID 63100621
4-chloro-2-(1,4-diazepan-1-yl)benzamide
CID 63082408
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzenesulfonamide
CID 63100541
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085
5-chloro-2-piperazin-1-ylbenzamide
CID 62494814
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607
2-[2-(aminomethyl)piperidin-1-yl]-4-chlorobenzamide
CID 63082965
N-(4-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-carboxamide
CID 63101003
2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propanamide
CID 63101431
3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzamide
CID 63101425
1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 114857901

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide?
The IUPAC name of 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide (CID 63101672) is 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide.
What is the SMILES notation for 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide?
The canonical SMILES for 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide is NC(=O)c1ccc(Cl)cc1N1CCNCc2ccccc21.
What is the InChIKey of 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide?
The InChIKey is CBEVFCFHWJNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-12-5-6-13(16(18)21)15(9-12)20-8-7-19-10-11-3-1-2-4-14(11)20/h1-6,9,19H,7-8,10H2,(H2,18,21).
What are the key properties of 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide?
4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide has a molecular weight of 301.78 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)benzamide is sourced from PubChem (CID 63101672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).