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

C22H28N2O3 — CID 113075310

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-17-4-8-19(9-5-17)23-12-14-24(15-13-23)22(25)11-7-18-6-10-20(26-2)21(16-18)27-3/h4-6,8-10,16H,7,11-15H2,1-3H3
InChIKeyDMIPNSJRUUBSSE-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.29
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 113075310) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID113075310
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1OC
InChIInChI=1S/C22H28N2O3/c1-17-4-8-19(9-5-17)23-12-14-24(15-13-23)22(25)11-7-18-6-10-20(26-2)21(16-18)27-3/h4-6,8-10,16H,7,11-15H2,1-3H3
InChIKeyDMIPNSJRUUBSSE-UHFFFAOYSA-N
XLogP3.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108536920
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110803723
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
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 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one (CID 113075310) is 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(c3ccc(C)cc3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DMIPNSJRUUBSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17-4-8-19(9-5-17)23-12-14-24(15-13-23)22(25)11-7-18-6-10-20(26-2)21(16-18)27-3/h4-6,8-10,16H,7,11-15H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 113075310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).