3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

C22H25ClN2O3 — CID 108544951

IUPAC3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-5-2-4-18(16-20)22(27)25-13-3-12-24(14-15-25)21(26)11-8-17-6-9-19(23)10-7-17/h2,4-7,9-10,16H,3,8,11-15H2,1H3
InChIKeyDFHUEVBYXOJQHE-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.66
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108544951) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108544951
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C22H25ClN2O3/c1-28-20-5-2-4-18(16-20)22(27)25-13-3-12-24(14-15-25)21(26)11-8-17-6-9-19(23)10-7-17/h2,4-7,9-10,16H,3,8,11-15H2,1H3
InChIKeyDFHUEVBYXOJQHE-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
N-cyclopropyl-4-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 37435447
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
1-(4-acetyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110738740
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60556729
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108544951) is 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is COc1cccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is DFHUEVBYXOJQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-28-20-5-2-4-18(16-20)22(27)25-13-3-12-24(14-15-25)21(26)11-8-17-6-9-19(23)10-7-17/h2,4-7,9-10,16H,3,8,11-15H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 400.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108544951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).