(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one

C21H32N2O — CID 123472144

IUPAC(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCc1cccc(C[C@@H](C)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIInChI=1S/C21H32N2O/c1-16-4-3-5-18(14-16)15-17(2)21(24)23-12-8-20(9-13-23)19-6-10-22-11-7-19/h3-5,14,17,19-20,22H,6-13,15H2,1-2H3/t17-/m1/s1
InChIKeyKIENWBCZSQLFGM-QGZVFWFLSA-N
MW328.50 g/mol
LogP3.41
Rot. Bonds4

About (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one

(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 123472144) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID123472144
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCc1cccc(C[C@@H](C)C(=O)N2CCC(C3CCNCC3)CC2)c1
InChIInChI=1S/C21H32N2O/c1-16-4-3-5-18(14-16)15-17(2)21(24)23-12-8-20(9-13-23)19-6-10-22-11-7-19/h3-5,14,17,19-20,22H,6-13,15H2,1-2H3/t17-/m1/s1
InChIKeyKIENWBCZSQLFGM-QGZVFWFLSA-N
XLogP3.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
2-methyl-3-(4-methylphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120994474
(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)propan-1-one
CID 123786202
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
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1-(3,5-dimethylpyrazol-1-yl)-2-methyl-3-(3-methylphenyl)propan-1-one
CID 132543233
2-amino-2-(3-methylphenyl)-1-piperazin-1-ylethanone
CID 82510307
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one (CID 123472144) is (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one is Cc1cccc(C[C@@H](C)C(=O)N2CCC(C3CCNCC3)CC2)c1.
What is the InChIKey of (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is KIENWBCZSQLFGM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H32N2O/c1-16-4-3-5-18(14-16)15-17(2)21(24)23-12-8-20(9-13-23)19-6-10-22-11-7-19/h3-5,14,17,19-20,22H,6-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
(2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 328.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-(3-methylphenyl)-1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 123472144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).