1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one

C23H28N2O4 — CID 108934973

IUPAC1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3C)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-17-6-4-5-7-18(17)9-11-22(26)24-12-14-25(15-13-24)23(27)19-8-10-20(28-2)21(16-19)29-3/h4-8,10,16H,9,11-15H2,1-3H3
InChIKeyQBYJAILFQRWTCL-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.93
Rot. Bonds6

About 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 108934973) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID108934973
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3C)CC2)cc1OC
InChIInChI=1S/C23H28N2O4/c1-17-6-4-5-7-18(17)9-11-22(26)24-12-14-25(15-13-24)23(27)19-8-10-20(28-2)21(16-19)29-3/h4-8,10,16H,9,11-15H2,1-3H3
InChIKeyQBYJAILFQRWTCL-UHFFFAOYSA-N
XLogP2.93
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
1-(3,4-dimethoxybenzoyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 113003957
N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108935459
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110804143
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one (CID 108934973) is 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one is COc1ccc(C(=O)N2CCN(C(=O)CCc3ccccc3C)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is QBYJAILFQRWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-6-4-5-7-18(17)9-11-22(26)24-12-14-25(15-13-24)23(27)19-8-10-20(28-2)21(16-19)29-3/h4-8,10,16H,9,11-15H2,1-3H3.
What are the key properties of 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 108934973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).