1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide

C21H30N2O3 — CID 60584411

IUPAC1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2(C#N)CCCCC2)ccc1OCC(C)C
InChIInChI=1S/C21H30N2O3/c1-15(2)13-26-18-9-8-17(12-19(18)25-4)16(3)23-20(24)21(14-22)10-6-5-7-11-21/h8-9,12,15-16H,5-7,10-11,13H2,1-4H3,(H,23,24)
InChIKeyRXYWSDFHKOFRLD-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.38
Rot. Bonds7

About 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide

1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 60584411) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID60584411
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCOc1cc(C(C)NC(=O)C2(C#N)CCCCC2)ccc1OCC(C)C
InChIInChI=1S/C21H30N2O3/c1-15(2)13-26-18-9-8-17(12-19(18)25-4)16(3)23-20(24)21(14-22)10-6-5-7-11-21/h8-9,12,15-16H,5-7,10-11,13H2,1-4H3,(H,23,24)
InChIKeyRXYWSDFHKOFRLD-UHFFFAOYSA-N
XLogP4.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119732105
4-(methoxymethyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 120623456
1-acetamido-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 55964151
1-cyano-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 61459924
1-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296520
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
2-(4-aminophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 119732092
(2S)-2-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-3,3-dimethylbutanamide
CID 119732110
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 119294139
2-(4-acetamidophenyl)-N-[(1S)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]acetamide
CID 51940486
1-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119288209
1-[[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]methyl]cyclohexan-1-ol
CID 65208254

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide (CID 60584411) is 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide is COc1cc(C(C)NC(=O)C2(C#N)CCCCC2)ccc1OCC(C)C.
What is the InChIKey of 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is RXYWSDFHKOFRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15(2)13-26-18-9-8-17(12-19(18)25-4)16(3)23-20(24)21(14-22)10-6-5-7-11-21/h8-9,12,15-16H,5-7,10-11,13H2,1-4H3,(H,23,24).
What are the key properties of 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide?
1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 60584411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).