cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

C20H28N2O3 — CID 100757401

IUPACcis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)13-25-17-7-8-18(16(10-17)12-21)22-19(23)20(24-4)9-5-6-15(3)11-20/h7-8,10,14-15H,5-6,9,11,13H2,1-4H3,(H,22,23)/t15-,20-/m1/s1
InChIKeyZEHNRKZVKJLDKQ-FOIQADDNSA-N
MW344.46 g/mol
LogP4.13
Rot. Bonds6

About cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100757401) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100757401
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Namecis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@@H](C)C1
InChIInChI=1S/C20H28N2O3/c1-14(2)13-25-17-7-8-18(16(10-17)12-21)22-19(23)20(24-4)9-5-6-15(3)11-20/h7-8,10,14-15H,5-6,9,11,13H2,1-4H3,(H,22,23)/t15-,20-/m1/s1
InChIKeyZEHNRKZVKJLDKQ-FOIQADDNSA-N
XLogP4.13
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
cis-(1R,3R)-N-(2-cyano-4-propoxyphenyl)-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768083
N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768567
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133203958
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
methyl 5-[[(1R,3S)-1-methoxy-3-methylcyclohexanecarbonyl]amino]-2-(2-methylpropoxy)benzoate
CID 100756892
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 133229957
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 cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100757401) is cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is CO[C@]1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC[C@@H](C)C1.
What is the InChIKey of cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is ZEHNRKZVKJLDKQ-FOIQADDNSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14(2)13-25-17-7-8-18(16(10-17)12-21)22-19(23)20(24-4)9-5-6-15(3)11-20/h7-8,10,14-15H,5-6,9,11,13H2,1-4H3,(H,22,23)/t15-,20-/m1/s1.
What are the key properties of cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100757401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).