[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone

C29H39NO — CID 13409089

IUPAC[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cccc(C(C)CN3CCCCC3CC3CCCCC3)c2)c1
InChIInChI=1S/C29H39NO/c1-22-10-8-14-26(18-22)29(31)27-15-9-13-25(20-27)23(2)21-30-17-7-6-16-28(30)19-24-11-4-3-5-12-24/h8-10,13-15,18,20,23-24,28H,3-7,11-12,16-17,19,21H2,1-2H3
InChIKeyREXHJAHFEIMMEL-UHFFFAOYSA-N
MW417.64 g/mol
LogP7.15
Rot. Bonds7

About [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone

[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone (PubChem CID 13409089) has the molecular formula C29H39NO and a molecular weight of 417.64 g/mol. Its IUPAC name is [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone
PubChem CID13409089
Molecular FormulaC29H39NO
Molecular Weight417.64 g/mol
Exact Mass417.30
IUPAC Name[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)c2cccc(C(C)CN3CCCCC3CC3CCCCC3)c2)c1
InChIInChI=1S/C29H39NO/c1-22-10-8-14-26(18-22)29(31)27-15-9-13-25(20-27)23(2)21-30-17-7-6-16-28(30)19-24-11-4-3-5-12-24/h8-10,13-15,18,20,23-24,28H,3-7,11-12,16-17,19,21H2,1-2H3
InChIKeyREXHJAHFEIMMEL-UHFFFAOYSA-N
XLogP7.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone 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

[3-[1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]propan-2-yl]phenyl]-phenylmethanol
CID 13409093
[3-[1-(2-cyclohexylpiperidin-1-yl)propan-2-yl]phenyl]-phenylmethanone
CID 13409085
2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one
CID 12805058
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
2-[1-(2-phenylpropyl)pyrrolidin-2-yl]acetic acid
CID 65067815
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
1-(3-methylphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43794417
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
N-[1-[2-(4-benzoylphenyl)propyl]piperidin-2-yl]cyclohexanecarboxamide
CID 70524385
bis(3-methylphenyl)methanone
CID 17848
1-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propan-1-one
CID 62629678

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone?
The IUPAC name of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone (CID 13409089) is [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)c2cccc(C(C)CN3CCCCC3CC3CCCCC3)c2)c1.
What is the InChIKey of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone?
The InChIKey is REXHJAHFEIMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO/c1-22-10-8-14-26(18-22)29(31)27-15-9-13-25(20-27)23(2)21-30-17-7-6-16-28(30)19-24-11-4-3-5-12-24/h8-10,13-15,18,20,23-24,28H,3-7,11-12,16-17,19,21H2,1-2H3.
What are the key properties of [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone?
[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone has a molecular weight of 417.64 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone is sourced from PubChem (CID 13409089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).