trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

C21H30N2O3 — CID 100762745

IUPACtrans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)c(C#N)c1
InChIInChI=1S/C21H30N2O3/c1-4-6-12-25-18-9-10-19(17(13-18)15-22)23-20(24)21(26-5-2)11-7-8-16(3)14-21/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyRAGUOKGYJPPTLW-IERDGZPVSA-N
MW358.48 g/mol
LogP4.66
Rot. Bonds8

About trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide

trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100762745) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100762745
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametrans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)c(C#N)c1
InChIInChI=1S/C21H30N2O3/c1-4-6-12-25-18-9-10-19(17(13-18)15-22)23-20(24)21(26-5-2)11-7-8-16(3)14-21/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,23,24)/t16-,21+/m1/s1
InChIKeyRAGUOKGYJPPTLW-IERDGZPVSA-N
XLogP4.66
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768083
cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757401
trans-(1R,3S)-N-(2-cyano-4-methoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757283
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125060739
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763191
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763184
[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100762043
N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768567
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
trans-(1S,3R)-1-ethoxy-3-methyl-N-(4-propoxynaphthalen-1-yl)cyclohexane-1-carboxamide
CID 100762900

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 100762745) is trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCCCOc1ccc(NC(=O)[C@]2(OCC)CCC[C@@H](C)C2)c(C#N)c1.
What is the InChIKey of trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is RAGUOKGYJPPTLW-IERDGZPVSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-6-12-25-18-9-10-19(17(13-18)15-22)23-20(24)21(26-5-2)11-7-8-16(3)14-21/h9-10,13,16H,4-8,11-12,14H2,1-3H3,(H,23,24)/t16-,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide?
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100762745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).