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

C21H30N2O3 — CID 100763191

IUPACN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1
InChIInChI=1S/C21H30N2O3/c1-5-26-21(10-8-16(4)9-11-21)20(24)23-19-7-6-18(12-17(19)13-22)25-14-15(2)3/h6-7,12,15-16H,5,8-11,14H2,1-4H3,(H,23,24)
InChIKeyDWUAPVNYPGZLQK-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.52
Rot. Bonds7

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

N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide (PubChem CID 100763191) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
PubChem CID100763191
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1
InChIInChI=1S/C21H30N2O3/c1-5-26-21(10-8-16(4)9-11-21)20(24)23-19-7-6-18(12-17(19)13-22)25-14-15(2)3/h6-7,12,15-16H,5,8-11,14H2,1-4H3,(H,23,24)
InChIKeyDWUAPVNYPGZLQK-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

N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768567
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763184
cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100757401
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100762043
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-ethoxypropanamide
CID 100763601
cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768083
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 133229957
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-(2,4-dichlorophenyl)cyclopentane-1-carboxamide
CID 100743914

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide (CID 100763191) is N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide is CCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1.
What is the InChIKey of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The InChIKey is DWUAPVNYPGZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-26-21(10-8-16(4)9-11-21)20(24)23-19-7-6-18(12-17(19)13-22)25-14-15(2)3/h6-7,12,15-16H,5,8-11,14H2,1-4H3,(H,23,24).
What are the key properties of N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-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-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100763191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).