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

C23H30N2O3 — CID 113074012

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O3/c1-18(20-7-5-4-6-8-20)24-13-15-25(16-14-24)23(26)12-10-19-9-11-21(27-2)22(17-19)28-3/h4-9,11,17-18H,10,12-16H2,1-3H3
InChIKeyKVNJVPFIQOQIDD-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.54
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one (PubChem CID 113074012) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
PubChem CID113074012
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H30N2O3/c1-18(20-7-5-4-6-8-20)24-13-15-25(16-14-24)23(26)12-10-19-9-11-21(27-2)22(17-19)28-3/h4-9,11,17-18H,10,12-16H2,1-3H3
InChIKeyKVNJVPFIQOQIDD-UHFFFAOYSA-N
XLogP3.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
4-[3-(3,4-dimethoxyphenyl)propanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 108569787
3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110743470
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-phenylacetamide
CID 108551307
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108545277
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110801591

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one (CID 113074012) is 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(C(C)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one?
The InChIKey is KVNJVPFIQOQIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18(20-7-5-4-6-8-20)24-13-15-25(16-14-24)23(26)12-10-19-9-11-21(27-2)22(17-19)28-3/h4-9,11,17-18H,10,12-16H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.54, 7 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-(1-phenylethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 113074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).