4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide

C16H22ClN3O2 — CID 74240888

IUPAC4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1cc(Cl)ccc1NC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C16H22ClN3O2/c1-3-13-11-14(17)5-6-15(13)18-16(22)20-8-4-7-19(9-10-20)12(2)21/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,22)
InChIKeyDCMNICUEPRCFRR-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.99
Rot. Bonds2

About 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide

4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 74240888) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide
PubChem CID74240888
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide
SMILESCCc1cc(Cl)ccc1NC(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C16H22ClN3O2/c1-3-13-11-14(17)5-6-15(13)18-16(22)20-8-4-7-19(9-10-20)12(2)21/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,22)
InChIKeyDCMNICUEPRCFRR-UHFFFAOYSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,5-dichlorophenyl)-4-ethyl-1,4-diazepane-1-carboxamide
CID 47090156
4-(3-chlorophenyl)-N-(2-ethylphenyl)piperazine-1-carboxamide
CID 6467004
methyl 2-[4-[(2,4-dichlorophenyl)carbamoyl]-1,4-diazepan-1-yl]acetate
CID 78896636
N-(2-bromo-4-chlorophenyl)piperidine-1-carboxamide
CID 81272029
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
N-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184642
N-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 22615613
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
4-[(2-chlorophenyl)methyl]-N-(2,5-dichlorophenyl)piperazine-1-carboxamide
CID 113107765
N-(4-chloro-2-methylphenyl)-4-[2-(4-chlorophenyl)ethyl]piperazine-1-carboxamide
CID 113109916

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide (CID 74240888) is 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide is CCc1cc(Cl)ccc1NC(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is DCMNICUEPRCFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-13-11-14(17)5-6-15(13)18-16(22)20-8-4-7-19(9-10-20)12(2)21/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,22).
What are the key properties of 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide?
4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 323.82 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-chloro-2-ethylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 74240888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).