[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate

C26H42N2O5 — CID 67146992

IUPAC[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCOC(=O)NC[C@H](CC(=O)Oc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1)CC(C)C
InChIInChI=1S/C26H42N2O5/c1-6-32-25(30)27-17-20(14-19(2)3)15-24(29)33-23-12-9-11-21(16-23)26(31)13-8-7-10-22(26)18-28(4)5/h9,11-12,16,19-20,22,31H,6-8,10,13-15,17-18H2,1-5H3,(H,27,30)/t20-,22-,26+/m0/s1
InChIKeyPSTKJMYKGWWVPI-WDZJFXIESA-N
MW462.63 g/mol
LogP4.33
Rot. Bonds11

About [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate

[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate (PubChem CID 67146992) has the molecular formula C26H42N2O5 and a molecular weight of 462.63 g/mol. Its IUPAC name is [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate.

Molecular Properties

Compound Name[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
PubChem CID67146992
Molecular FormulaC26H42N2O5
Molecular Weight462.63 g/mol
Exact Mass462.31
IUPAC Name[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate
SMILESCCOC(=O)NC[C@H](CC(=O)Oc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1)CC(C)C
InChIInChI=1S/C26H42N2O5/c1-6-32-25(30)27-17-20(14-19(2)3)15-24(29)33-23-12-9-11-21(16-23)26(31)13-8-7-10-22(26)18-28(4)5/h9,11-12,16,19-20,22,31H,6-8,10,13-15,17-18H2,1-5H3,(H,27,30)/t20-,22-,26+/m0/s1
InChIKeyPSTKJMYKGWWVPI-WDZJFXIESA-N
XLogP4.33
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenoxy]carbonylamino]methyl]-5-methylhexanoate
CID 89249038
[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
[3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 2-[1-(acetamidomethyl)cyclohexyl]acetate
CID 54588045
3-[[[4-[(dimethylamino)methyl]-3-hydroxy-3-(3-methoxyphenyl)cyclohexyl]oxycarbonylamino]methyl]-5-methylhexanoic acid
CID 54760928
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
[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
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N,N-diethylbenzamide
CID 24866825
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
cis-(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 66662522

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The IUPAC name of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate (CID 67146992) is [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate.
What is the SMILES notation for [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The canonical SMILES for [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate is CCOC(=O)NC[C@H](CC(=O)Oc1cccc([C@]2(O)CCCC[C@H]2CN(C)C)c1)CC(C)C.
What is the InChIKey of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
The InChIKey is PSTKJMYKGWWVPI-WDZJFXIESA-N. The full InChI is InChI=1S/C26H42N2O5/c1-6-32-25(30)27-17-20(14-19(2)3)15-24(29)33-23-12-9-11-21(16-23)26(31)13-8-7-10-22(26)18-28(4)5/h9,11-12,16,19-20,22,31H,6-8,10,13-15,17-18H2,1-5H3,(H,27,30)/t20-,22-,26+/m0/s1.
What are the key properties of [3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate?
[3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate has a molecular weight of 462.63 g/mol, XLogP of 4.33, 11 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] (3S)-3-[(ethoxycarbonylamino)methyl]-5-methylhexanoate is sourced from PubChem (CID 67146992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).