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

C24H30N2O4 — CID 86960777

IUPAC1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CC(C)c3ccccc3C)CC2)c1OC
InChIInChI=1S/C24H30N2O4/c1-17-8-5-6-9-19(17)18(2)16-22(27)25-12-14-26(15-13-25)24(28)20-10-7-11-21(29-3)23(20)30-4/h5-11,18H,12-16H2,1-4H3
InChIKeyCXOORVLHVIWBSY-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.49
Rot. Bonds6

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

1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one (PubChem CID 86960777) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
PubChem CID86960777
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCOc1cccc(C(=O)N2CCN(C(=O)CC(C)c3ccccc3C)CC2)c1OC
InChIInChI=1S/C24H30N2O4/c1-17-8-5-6-9-19(17)18(2)16-22(27)25-12-14-26(15-13-25)24(28)20-10-7-11-21(29-3)23(20)30-4/h5-11,18H,12-16H2,1-4H3
InChIKeyCXOORVLHVIWBSY-UHFFFAOYSA-N
XLogP3.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
2-(4-amino-3-methyl-5-propan-2-ylphenoxy)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 127045601
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818228
CID 163403651
CID 163403651
2-(3-bromophenyl)-1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 86877980
3-amino-1-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119342573
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
CID 119543597
(2,3-dimethoxyphenyl)-[4-(5-propan-2-yl-1,3-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 75463255
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
1-(2,3-dimethoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433253
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108533625
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The IUPAC name of 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one (CID 86960777) is 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one is COc1cccc(C(=O)N2CCN(C(=O)CC(C)c3ccccc3C)CC2)c1OC.
What is the InChIKey of 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
The InChIKey is CXOORVLHVIWBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-17-8-5-6-9-19(17)18(2)16-22(27)25-12-14-26(15-13-25)24(28)20-10-7-11-21(29-3)23(20)30-4/h5-11,18H,12-16H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one?
1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 86960777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).