4-chloro-2-(1,4-diazepan-1-yl)benzamide

C12H16ClN3O — CID 63082408

IUPAC4-chloro-2-(1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1ccc(Cl)cc1N1CCCNCC1
InChIInChI=1S/C12H16ClN3O/c13-9-2-3-10(12(14)17)11(8-9)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2,(H2,14,17)
InChIKeyOEFGMPOEZRRLIK-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.24
Rot. Bonds2

About 4-chloro-2-(1,4-diazepan-1-yl)benzamide

4-chloro-2-(1,4-diazepan-1-yl)benzamide (PubChem CID 63082408) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-2-(1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-2-(1,4-diazepan-1-yl)benzamide
PubChem CID63082408
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-chloro-2-(1,4-diazepan-1-yl)benzamide
SMILESNC(=O)c1ccc(Cl)cc1N1CCCNCC1
InChIInChI=1S/C12H16ClN3O/c13-9-2-3-10(12(14)17)11(8-9)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2,(H2,14,17)
InChIKeyOEFGMPOEZRRLIK-UHFFFAOYSA-N
XLogP1.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,4-diazepan-1-yl)benzamide?
The IUPAC name of 4-chloro-2-(1,4-diazepan-1-yl)benzamide (CID 63082408) is 4-chloro-2-(1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for 4-chloro-2-(1,4-diazepan-1-yl)benzamide?
The canonical SMILES for 4-chloro-2-(1,4-diazepan-1-yl)benzamide is NC(=O)c1ccc(Cl)cc1N1CCCNCC1.
What is the InChIKey of 4-chloro-2-(1,4-diazepan-1-yl)benzamide?
The InChIKey is OEFGMPOEZRRLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-9-2-3-10(12(14)17)11(8-9)16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7H2,(H2,14,17).
What are the key properties of 4-chloro-2-(1,4-diazepan-1-yl)benzamide?
4-chloro-2-(1,4-diazepan-1-yl)benzamide has a molecular weight of 253.73 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 63082408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).