bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone

C37H52N2O — CID 73011633

IUPACbis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCCCC2)c1C1CCCCC1)c1cccc(CN2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C37H52N2O/c40-37(33-21-13-19-31(27-38-23-9-3-10-24-38)35(33)29-15-5-1-6-16-29)34-22-14-20-32(28-39-25-11-4-12-26-39)36(34)30-17-7-2-8-18-30/h13-14,19-22,29-30H,1-12,15-18,23-28H2
InChIKeyALKVHWNXFKBUCZ-UHFFFAOYSA-N
MW540.84 g/mol
LogP8.98
Rot. Bonds8

About bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone

bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone (PubChem CID 73011633) has the molecular formula C37H52N2O and a molecular weight of 540.84 g/mol. Its IUPAC name is bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Namebis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone
PubChem CID73011633
Molecular FormulaC37H52N2O
Molecular Weight540.84 g/mol
Exact Mass540.41
IUPAC Namebis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1cccc(CN2CCCCC2)c1C1CCCCC1)c1cccc(CN2CCCCC2)c1C1CCCCC1
InChIInChI=1S/C37H52N2O/c40-37(33-21-13-19-31(27-38-23-9-3-10-24-38)35(33)29-15-5-1-6-16-29)34-22-14-20-32(28-39-25-11-4-12-26-39)36(34)30-17-7-2-8-18-30/h13-14,19-22,29-30H,1-12,15-18,23-28H2
InChIKeyALKVHWNXFKBUCZ-UHFFFAOYSA-N
XLogP8.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[2-cyclopentyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 73011693
[2-(azetidin-1-ylmethyl)phenyl]-cyclohexylmethanone
CID 24725341
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
bis[2-cyclopentyl-4-(piperidin-1-ylmethyl)phenyl]methanone
CID 73011712
(3-bromophenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725191
N-[(1S,2R)-2-hydroxycyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 171674975
3-cyclohexyl-2-[2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]-1H-indole-6-carboxylic acid
CID 141227695
[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
(3-methylphenyl)-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 24725235
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
(3,4-dimethylphenyl)-[2-(piperidin-1-ylmethyl)phenyl]methanone
CID 24725201

Frequently Asked Questions

What is the IUPAC name of bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone (CID 73011633) is bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone is O=C(c1cccc(CN2CCCCC2)c1C1CCCCC1)c1cccc(CN2CCCCC2)c1C1CCCCC1.
What is the InChIKey of bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone?
The InChIKey is ALKVHWNXFKBUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O/c40-37(33-21-13-19-31(27-38-23-9-3-10-24-38)35(33)29-15-5-1-6-16-29)34-22-14-20-32(28-39-25-11-4-12-26-39)36(34)30-17-7-2-8-18-30/h13-14,19-22,29-30H,1-12,15-18,23-28H2.
What are the key properties of bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone?
bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone has a molecular weight of 540.84 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-cyclohexyl-3-(piperidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 73011633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).