[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

C29H41NO3 — CID 54199487

IUPAC[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1cccc([C@@]2(OC(=O)C(C)c3ccc(CC(C)C)cc3)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C29H41NO3/c1-21(2)18-23-13-15-24(16-14-23)22(3)28(31)33-29(25-11-9-12-27(19-25)32-6)17-8-7-10-26(29)20-30(4)5/h9,11-16,19,21-22,26H,7-8,10,17-18,20H2,1-6H3/t22?,26-,29+/m1/s1
InChIKeyPOFDUGOFNNXPAA-OBTDFZAVSA-N
MW451.65 g/mol
LogP6.19
Rot. Bonds9

About [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate

[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 54199487) has the molecular formula C29H41NO3 and a molecular weight of 451.65 g/mol. Its IUPAC name is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID54199487
Molecular FormulaC29H41NO3
Molecular Weight451.65 g/mol
Exact Mass451.31
IUPAC Name[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCOc1cccc([C@@]2(OC(=O)C(C)c3ccc(CC(C)C)cc3)CCCC[C@@H]2CN(C)C)c1
InChIInChI=1S/C29H41NO3/c1-21(2)18-23-13-15-24(16-14-23)22(3)28(31)33-29(25-11-9-12-27(19-25)32-6)17-8-7-10-26(29)20-30(4)5/h9,11-16,19,21-22,26H,7-8,10,17-18,20H2,1-6H3/t22?,26-,29+/m1/s1
InChIKeyPOFDUGOFNNXPAA-OBTDFZAVSA-N
XLogP6.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.65
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate with MolForge

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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] decanoate
CID 68612471
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[4-amino-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] benzoate
CID 156703364
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
[(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
cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 66662522
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate (CID 54199487) is [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate is COc1cccc([C@@]2(OC(=O)C(C)c3ccc(CC(C)C)cc3)CCCC[C@@H]2CN(C)C)c1.
What is the InChIKey of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is POFDUGOFNNXPAA-OBTDFZAVSA-N. The full InChI is InChI=1S/C29H41NO3/c1-21(2)18-23-13-15-24(16-14-23)22(3)28(31)33-29(25-11-9-12-27(19-25)32-6)17-8-7-10-26(29)20-30(4)5/h9,11-16,19,21-22,26H,7-8,10,17-18,20H2,1-6H3/t22?,26-,29+/m1/s1.
What are the key properties of [(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate?
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 451.65 g/mol, XLogP of 6.19, 9 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] 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 54199487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).