[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate

C26H40N2O4 — CID 54588045

IUPAC[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
SMILESCC(=O)NCC1(CC(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O4/c1-20(29)27-19-25(13-6-4-7-14-25)17-24(30)32-23-12-9-11-21(16-23)26(31)15-8-5-10-22(26)18-28(2)3/h9,11-12,16,22,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,29)/t22-,26+/m1/s1
InChIKeySBHBWEMEYVWBFR-GJZUVCINSA-N
MW444.62 g/mol
LogP4.01
Rot. Bonds8

About [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate

[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate (PubChem CID 54588045) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
PubChem CID54588045
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
SMILESCC(=O)NCC1(CC(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O4/c1-20(29)27-19-25(13-6-4-7-14-25)17-24(30)32-23-12-9-11-21(16-23)26(31)15-8-5-10-22(26)18-28(2)3/h9,11-12,16,22,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,29)/t22-,26+/m1/s1
InChIKeySBHBWEMEYVWBFR-GJZUVCINSA-N
XLogP4.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588734
[3-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 67146419
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
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-hydroxybenzoate;hydrochloride
CID 76966629
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
CID 67146992
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-hydroxy-4-methoxybenzoate
CID 10294357
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N-methylbenzamide
CID 11572860
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N,N-diethylbenzamide
CID 24866825
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
N-cyclopropyl-3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]benzamide
CID 24867158

Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate?
The IUPAC name of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate (CID 54588045) is [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate.
What is the SMILES notation for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate?
The canonical SMILES for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate is CC(=O)NCC1(CC(=O)Oc2cccc([C@@]3(O)CCCC[C@@H]3CN(C)C)c2)CCCCC1.
What is the InChIKey of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate?
The InChIKey is SBHBWEMEYVWBFR-GJZUVCINSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-20(29)27-19-25(13-6-4-7-14-25)17-24(30)32-23-12-9-11-21(16-23)26(31)15-8-5-10-22(26)18-28(2)3/h9,11-12,16,22,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,29)/t22-,26+/m1/s1.
What are the key properties of [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate?
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate has a molecular weight of 444.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate is sourced from PubChem (CID 54588045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).