1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone

C15H19ClN2O3 — CID 108544814

IUPAC1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-21-11-14(19)17-7-2-8-18(10-9-17)15(20)12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyBNQKINGPTYDHGJ-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.66
Rot. Bonds3

About 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 108544814) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID108544814
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-21-11-14(19)17-7-2-8-18(10-9-17)15(20)12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3
InChIKeyBNQKINGPTYDHGJ-UHFFFAOYSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110359107
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
4-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120590126
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-(3-bromo-4-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103841681
N-[2-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]-N-methylacetamide
CID 136578938
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 108544814) is 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is BNQKINGPTYDHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-21-11-14(19)17-7-2-8-18(10-9-17)15(20)12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3.
What are the key properties of 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 310.78 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 108544814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).