3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide

C20H22ClN3O2 — CID 23885173

IUPAC3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
SMILESCc1cc(C(=O)N2CCCNCC2)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-14-12-16(20(26)24-10-3-8-22-9-11-24)6-7-18(14)23-19(25)15-4-2-5-17(21)13-15/h2,4-7,12-13,22H,3,8-11H2,1H3,(H,23,25)
InChIKeyJYVJMJHEAWDDFD-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.34
Rot. Bonds3

About 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide

3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide (PubChem CID 23885173) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
PubChem CID23885173
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
SMILESCc1cc(C(=O)N2CCCNCC2)ccc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O2/c1-14-12-16(20(26)24-10-3-8-22-9-11-24)6-7-18(14)23-19(25)15-4-2-5-17(21)13-15/h2,4-7,12-13,22H,3,8-11H2,1H3,(H,23,25)
InChIKeyJYVJMJHEAWDDFD-UHFFFAOYSA-N
XLogP3.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-4-(piperazine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 23828275
3-chloro-N-[2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]phenyl]benzamide
CID 23908069
N-(2,4-dimethylphenyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052045
N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053820
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 23875939
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
CID 119418250
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide (CID 23885173) is 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide is Cc1cc(C(=O)N2CCCNCC2)ccc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide?
The InChIKey is JYVJMJHEAWDDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-14-12-16(20(26)24-10-3-8-22-9-11-24)6-7-18(14)23-19(25)15-4-2-5-17(21)13-15/h2,4-7,12-13,22H,3,8-11H2,1H3,(H,23,25).
What are the key properties of 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide?
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide has a molecular weight of 371.87 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide is sourced from PubChem (CID 23885173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).