[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate

C26H43NO3 — CID 68612471

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIInChI=1S/C26H43NO3/c1-5-6-7-8-9-10-11-18-25(28)30-26(22-16-14-17-24(20-22)29-4)19-13-12-15-23(26)21-27(2)3/h14,16-17,20,23H,5-13,15,18-19,21H2,1-4H3/t23-,26+/m1/s1
InChIKeyUOULHJUJRRGXJH-BVAGGSTKSA-N
MW417.63 g/mol
LogP6.33
Rot. Bonds13

About [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate (PubChem CID 68612471) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
PubChem CID68612471
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
SMILESCCCCCCCCCC(=O)O[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C
InChIInChI=1S/C26H43NO3/c1-5-6-7-8-9-10-11-18-25(28)30-26(22-16-14-17-24(20-22)29-4)19-13-12-15-23(26)21-27(2)3/h14,16-17,20,23H,5-13,15,18-19,21H2,1-4H3/t23-,26+/m1/s1
InChIKeyUOULHJUJRRGXJH-BVAGGSTKSA-N
XLogP6.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
CID 54047851
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
[2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] formate
CID 3056585
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 54199487
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
1-(2-methoxy-2-phenylcyclohexyl)-N,N-dimethylmethanamine
CID 23497852

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate (CID 68612471) is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate is CCCCCCCCCC(=O)O[C@]1(c2cccc(OC)c2)CCCC[C@@H]1CN(C)C.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate?
The InChIKey is UOULHJUJRRGXJH-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H43NO3/c1-5-6-7-8-9-10-11-18-25(28)30-26(22-16-14-17-24(20-22)29-4)19-13-12-15-23(26)21-27(2)3/h14,16-17,20,23H,5-13,15,18-19,21H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate?
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate has a molecular weight of 417.63 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate is sourced from PubChem (CID 68612471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).