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

C18H27NO3 — CID 54047851

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
SMILESCOc1cccc([C@@]2(OC(C)=O)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3/t16-,18+/m1/s1
InChIKeyLQUPISJKOHCHAY-AEFFLSMTSA-N
MW305.42 g/mol
LogP3.21
Rot. Bonds5

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

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate (PubChem CID 54047851) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
PubChem CID54047851
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate
SMILESCOc1cccc([C@@]2(OC(C)=O)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3/t16-,18+/m1/s1
InChIKeyLQUPISJKOHCHAY-AEFFLSMTSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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] decanoate
CID 68612471
[(3S,4R)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)oxan-4-yl] acetate
CID 15050160
[(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
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
[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
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate (CID 54047851) is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate is COc1cccc([C@@]2(OC(C)=O)CCCC[C@@H]2CN(C)C)c1.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
The InChIKey is LQUPISJKOHCHAY-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(20)22-18(15-9-7-10-17(12-15)21-4)11-6-5-8-16(18)13-19(2)3/h7,9-10,12,16H,5-6,8,11,13H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate?
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] acetate has a molecular weight of 305.42 g/mol, XLogP of 3.21, 5 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] acetate is sourced from PubChem (CID 54047851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).