[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate

C23H29NO5 — CID 10294357

IUPAC[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)c(O)c1
InChIInChI=1S/C23H29NO5/c1-24(2)15-17-7-4-5-12-23(17,27)16-8-6-9-19(13-16)29-22(26)20-11-10-18(28-3)14-21(20)25/h6,8-11,13-14,17,25,27H,4-5,7,12,15H2,1-3H3/t17-,23+/m1/s1
InChIKeyKEFKGLNCOBLMNK-HXOBKFHXSA-N
MW399.49 g/mol
LogP3.56
Rot. Bonds6

About [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate

[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate (PubChem CID 10294357) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
PubChem CID10294357
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)c(O)c1
InChIInChI=1S/C23H29NO5/c1-24(2)15-17-7-4-5-12-23(17,27)16-8-6-9-19(13-16)29-22(26)20-11-10-18(28-3)14-21(20)25/h6,8-11,13-14,17,25,27H,4-5,7,12,15H2,1-3H3/t17-,23+/m1/s1
InChIKeyKEFKGLNCOBLMNK-HXOBKFHXSA-N
XLogP3.56
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxybenzoate;hydrochloride
CID 76966629
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 54049196
cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[[bis(trideuteriomethyl)amino]methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1S,2S)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;cis-(1R,2R)-2-[(dimethylamino)methyl]-1-[3-(trideuteriomethoxy)phenyl]cyclohexan-1-ol;trans-(1R,2R)-2-[dideuterio(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 158683076
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588734
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
CID 54588045
cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 66662522
trans-(1S,3R)-3-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-2,2-dimethylcycloheptan-1-ol
CID 163525508
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
3-[(1R,2R)-1-[3-(4-chloro-2-hydroxybenzoyl)oxyphenyl]-2-[(dimethylamino)methyl]cyclohexyl]oxycarbonylbenzoic acid
CID 174800769

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate (CID 10294357) is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)c(O)c1.
What is the InChIKey of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is KEFKGLNCOBLMNK-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H29NO5/c1-24(2)15-17-7-4-5-12-23(17,27)16-8-6-9-19(13-16)29-22(26)20-11-10-18(28-3)14-21(20)25/h6,8-11,13-14,17,25,27H,4-5,7,12,15H2,1-3H3/t17-,23+/m1/s1.
What are the key properties of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate?
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 10294357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).