[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate

C26H40N2O5 — CID 54588734

IUPAC[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCOC(=O)NCC1(CC(=O)Oc2cccc([C@]3(O)CCCC[C@H]3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O5/c1-28(2)18-21-10-5-8-15-26(21,31)20-11-9-12-22(16-20)33-23(29)17-25(13-6-4-7-14-25)19-27-24(30)32-3/h9,11-12,16,21,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,30)/t21-,26+/m0/s1
InChIKeyATBPJRKWBLMHBR-HFZDXXHNSA-N
MW460.62 g/mol
LogP4.23
Rot. Bonds8

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

[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate (PubChem CID 54588734) has the molecular formula C26H40N2O5 and a molecular weight of 460.62 g/mol. Its IUPAC name is [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate.

Molecular Properties

Compound Name[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
PubChem CID54588734
Molecular FormulaC26H40N2O5
Molecular Weight460.62 g/mol
Exact Mass460.29
IUPAC Name[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate
SMILESCOC(=O)NCC1(CC(=O)Oc2cccc([C@]3(O)CCCC[C@H]3CN(C)C)c2)CCCCC1
InChIInChI=1S/C26H40N2O5/c1-28(2)18-21-10-5-8-15-26(21,31)20-11-9-12-22(16-20)33-23(29)17-25(13-6-4-7-14-25)19-27-24(30)32-3/h9,11-12,16,21,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,30)/t21-,26+/m0/s1
InChIKeyATBPJRKWBLMHBR-HFZDXXHNSA-N
XLogP4.23
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.23
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-[(1S,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetate
CID 67146419
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
CID 54588045
methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[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-hydroxybenzoate;hydrochloride
CID 76966629
[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-[6-[(dimethylamino)methyl]cyclohexen-1-yl]phenyl] 2-[1-[(ethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 54588089
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-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N-methylbenzamide
CID 11572860
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N,N-diethylbenzamide
CID 24866825

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate?
The IUPAC name of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate (CID 54588734) is [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate.
What is the SMILES notation for [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate?
The canonical SMILES for [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate is COC(=O)NCC1(CC(=O)Oc2cccc([C@]3(O)CCCC[C@H]3CN(C)C)c2)CCCCC1.
What is the InChIKey of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate?
The InChIKey is ATBPJRKWBLMHBR-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H40N2O5/c1-28(2)18-21-10-5-8-15-26(21,31)20-11-9-12-22(16-20)33-23(29)17-25(13-6-4-7-14-25)19-27-24(30)32-3/h9,11-12,16,21,31H,4-8,10,13-15,17-19H2,1-3H3,(H,27,30)/t21-,26+/m0/s1.
What are the key properties of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate?
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate has a molecular weight of 460.62 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-[(methoxycarbonylamino)methyl]cyclohexyl]acetate is sourced from PubChem (CID 54588734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).