(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone

C31H44N2O4 — CID 68991703

IUPAC(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CCCC(N)C2)C1
InChIInChI=1S/C31H44N2O4/c1-23-11-3-5-16-28(23)37-29-17-6-4-15-27(29)31(35,18-7-8-20-36-2)25-13-10-19-33(22-25)30(34)24-12-9-14-26(32)21-24/h3-6,11,15-17,24-26,35H,7-10,12-14,18-22,32H2,1-2H3
InChIKeyAYIJBYALXIECAJ-UHFFFAOYSA-N
MW508.70 g/mol
LogP5.55
Rot. Bonds10

About (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone

(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (PubChem CID 68991703) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
PubChem CID68991703
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CCCC(N)C2)C1
InChIInChI=1S/C31H44N2O4/c1-23-11-3-5-16-28(23)37-29-17-6-4-15-27(29)31(35,18-7-8-20-36-2)25-13-10-19-33(22-25)30(34)24-12-9-14-26(32)21-24/h3-6,11,15-17,24-26,35H,7-10,12-14,18-22,32H2,1-2H3
InChIKeyAYIJBYALXIECAJ-UHFFFAOYSA-N
XLogP5.55
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
CID 67192984
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 69173756
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[2-[(1R)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]morpholin-4-yl]methanone
CID 68994117
tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate
CID 59332982
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The IUPAC name of (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone (CID 68991703) is (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone is COCCCCC(O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)C2CCCC(N)C2)C1.
What is the InChIKey of (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
The InChIKey is AYIJBYALXIECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-23-11-3-5-16-28(23)37-29-17-6-4-15-27(29)31(35,18-7-8-20-36-2)25-13-10-19-33(22-25)30(34)24-12-9-14-26(32)21-24/h3-6,11,15-17,24-26,35H,7-10,12-14,18-22,32H2,1-2H3.
What are the key properties of (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone?
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone has a molecular weight of 508.70 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68991703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).