[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

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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).