N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide

C17H22ClN3O3 — CID 136578938

IUPACN-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-13(22)19(2)12-16(23)20-8-3-9-21(11-10-20)17(24)14-4-6-15(18)7-5-14/h4-7H,3,8-12H2,1-2H3
InChIKeyROFBDTNHCZUXBG-UHFFFAOYSA-N
MW351.83 g/mol
LogP1.49
Rot. Bonds3

About N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide

N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide (PubChem CID 136578938) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
PubChem CID136578938
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC NameN-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
SMILESCC(=O)N(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O3/c1-13(22)19(2)12-16(23)20-8-3-9-21(11-10-20)17(24)14-4-6-15(18)7-5-14/h4-7H,3,8-12H2,1-2H3
InChIKeyROFBDTNHCZUXBG-UHFFFAOYSA-N
XLogP1.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
3-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]propan-1-one
CID 108536950
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
N-[2-(4-chlorophenyl)ethyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113165395
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide?
The IUPAC name of N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide (CID 136578938) is N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide is CC(=O)N(C)CC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide?
The InChIKey is ROFBDTNHCZUXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-13(22)19(2)12-16(23)20-8-3-9-21(11-10-20)17(24)14-4-6-15(18)7-5-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide?
N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide has a molecular weight of 351.83 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 136578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).