N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

C21H30N2O3 — CID 133203958

IUPACN-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC(C)C1
InChIInChI=1S/C21H30N2O3/c1-5-26-21(10-6-7-16(4)12-21)20(24)23-18-8-9-19(17(11-18)13-22)25-14-15(2)3/h8-9,11,15-16H,5-7,10,12,14H2,1-4H3,(H,23,24)
InChIKeyFAJAIBHLIWGGNX-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.52
Rot. Bonds7

About N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide

N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 133203958) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
PubChem CID133203958
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC(C)C1
InChIInChI=1S/C21H30N2O3/c1-5-26-21(10-6-7-16(4)12-21)20(24)23-18-8-9-19(17(11-18)13-22)25-14-15(2)3/h8-9,11,15-16H,5-7,10,12,14H2,1-4H3,(H,23,24)
InChIKeyFAJAIBHLIWGGNX-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762589
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310
cis-(1S,3S)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757213
cis-(1R,3R)-N-(3-cyano-4-propan-2-yloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757206
1-ethoxy-N-(4-ethoxy-3-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 133246838
cis-(1R,3R)-1-ethoxy-N-(4-ethoxy-3-methylphenyl)-3-methylcyclohexane-1-carboxamide
CID 100733208
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 125060693
cis-(1R,3R)-N-[4-[(2S)-butan-2-yl]oxy-3-methylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733359
trans-(1R,3S)-N-(3-chloro-4-ethoxyphenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733931
trans-(1R,3S)-1-ethoxy-3-methyl-N-[4-(2-methylpropoxy)naphthalen-1-yl]cyclohexane-1-carboxamide
CID 100762995
N-(3-cyano-4-propan-2-yloxyphenyl)-1-ethoxycyclopentane-1-carboxamide
CID 100761719
methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100756892

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide (CID 133203958) is N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is CCOC1(C(=O)Nc2ccc(OCC(C)C)c(C#N)c2)CCCC(C)C1.
What is the InChIKey of N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is FAJAIBHLIWGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-26-21(10-6-7-16(4)12-21)20(24)23-18-8-9-19(17(11-18)13-22)25-14-15(2)3/h8-9,11,15-16H,5-7,10,12,14H2,1-4H3,(H,23,24).
What are the key properties of N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide?
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 133203958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).