2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone

C21H23ClN2O3 — CID 110359107

IUPAC2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-12-2-11-23(13-14-24)20(25)15-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3
InChIKeyIJQKVMHCULCUME-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.27
Rot. Bonds4

About 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone

2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110359107) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110359107
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H23ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-12-2-11-23(13-14-24)20(25)15-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3
InChIKeyIJQKVMHCULCUME-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
2-(4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 55574750
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867812
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
2-(4-chlorophenyl)-1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]ethanone
CID 110365210
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110359107) is 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is IJQKVMHCULCUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-27-19-9-5-17(6-10-19)21(26)24-12-2-11-23(13-14-24)20(25)15-16-3-7-18(22)8-4-16/h3-10H,2,11-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 386.88 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110359107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).