3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one

C21H29N3O — CID 97268622

IUPAC3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC[C@H](c2nccn2C(C)C)C1
InChIInChI=1S/C21H29N3O/c1-16(2)24-14-12-22-21(24)19-9-6-13-23(15-19)20(25)11-10-18-8-5-4-7-17(18)3/h4-5,7-8,12,14,16,19H,6,9-11,13,15H2,1-3H3/t19-/m0/s1
InChIKeyHGHAKWNDUSXUIQ-IBGZPJMESA-N
MW339.48 g/mol
LogP4.11
Rot. Bonds5

About 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one

3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 97268622) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one
PubChem CID97268622
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC[C@H](c2nccn2C(C)C)C1
InChIInChI=1S/C21H29N3O/c1-16(2)24-14-12-22-21(24)19-9-6-13-23(15-19)20(25)11-10-18-8-5-4-7-17(18)3/h4-5,7-8,12,14,16,19H,6,9-11,13,15H2,1-3H3/t19-/m0/s1
InChIKeyHGHAKWNDUSXUIQ-IBGZPJMESA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 97200732
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 74245617
4,4,4-trifluoro-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]butan-1-one
CID 72908257
2-(3-methylphenyl)-1-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 72920585
(2-hydroxy-3-methylphenyl)-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 97272457
(2-chloro-3-methylphenyl)-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 97198650
2-(4-methylsulfanylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]ethanone
CID 97273820
1-[(3R)-3-[1-[3-(dimethylamino)propyl]imidazol-2-yl]piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 97281969
(4-fluoro-3-methylphenyl)-[3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]methanone
CID 72881750
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
3-(2-methylimidazol-1-yl)-1-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 45208694
2-(2-methylphenyl)-1-[(3R)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]ethanone
CID 97278410

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 97268622) is 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one is Cc1ccccc1CCC(=O)N1CCC[C@H](c2nccn2C(C)C)C1.
What is the InChIKey of 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one?
The InChIKey is HGHAKWNDUSXUIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O/c1-16(2)24-14-12-22-21(24)19-9-6-13-23(15-19)20(25)11-10-18-8-5-4-7-17(18)3/h4-5,7-8,12,14,16,19H,6,9-11,13,15H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one?
3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 339.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-1-[(3S)-3-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).