3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one

C23H35N3O2 — CID 110619825

IUPAC3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(C(C(=O)N2CCN(C(=O)CCN3CCCC3)CC2)C(C)C)cc1
InChIInChI=1S/C23H35N3O2/c1-18(2)22(20-8-6-19(3)7-9-20)23(28)26-16-14-25(15-17-26)21(27)10-13-24-11-4-5-12-24/h6-9,18,22H,4-5,10-17H2,1-3H3
InChIKeyVOYUSDHVGBIHBE-UHFFFAOYSA-N
MW385.55 g/mol
LogP2.89
Rot. Bonds6

About 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one

3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one (PubChem CID 110619825) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one
PubChem CID110619825
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccc(C(C(=O)N2CCN(C(=O)CCN3CCCC3)CC2)C(C)C)cc1
InChIInChI=1S/C23H35N3O2/c1-18(2)22(20-8-6-19(3)7-9-20)23(28)26-16-14-25(15-17-26)21(27)10-13-24-11-4-5-12-24/h6-9,18,22H,4-5,10-17H2,1-3H3
InChIKeyVOYUSDHVGBIHBE-UHFFFAOYSA-N
XLogP2.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
CID 110407634
1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666254
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
1-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110611656
1-(4-methylphenyl)-4-(3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70741232
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
CID 110316802
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110422541
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one (CID 110619825) is 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one is Cc1ccc(C(C(=O)N2CCN(C(=O)CCN3CCCC3)CC2)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one?
The InChIKey is VOYUSDHVGBIHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-18(2)22(20-8-6-19(3)7-9-20)23(28)26-16-14-25(15-17-26)21(27)10-13-24-11-4-5-12-24/h6-9,18,22H,4-5,10-17H2,1-3H3.
What are the key properties of 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one?
3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one has a molecular weight of 385.55 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110619825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).