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

C23H27ClN2O4 — CID 108543806

IUPAC3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-7-18(16-21(20)30-2)23(28)26-13-3-12-25(14-15-26)22(27)11-6-17-4-8-19(24)9-5-17/h4-5,7-10,16H,3,6,11-15H2,1-2H3
InChIKeyRIMQZASBSPWAJF-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.66
Rot. Bonds6

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

3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108543806) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108543806
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-7-18(16-21(20)30-2)23(28)26-13-3-12-25(14-15-26)22(27)11-6-17-4-8-19(24)9-5-17/h4-5,7-10,16H,3,6,11-15H2,1-2H3
InChIKeyRIMQZASBSPWAJF-UHFFFAOYSA-N
XLogP3.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
2-[4-[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 17454779
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108536920

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108543806) is 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is COc1ccc(C(=O)N2CCCN(C(=O)CCc3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is RIMQZASBSPWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-29-20-10-7-18(16-21(20)30-2)23(28)26-13-3-12-25(14-15-26)22(27)11-6-17-4-8-19(24)9-5-17/h4-5,7-10,16H,3,6,11-15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 430.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108543806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).