N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide

C21H30N2O3 — CID 100763184

IUPACN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCC(C)CC1
InChIInChI=1S/C21H30N2O3/c1-5-16(4)26-18-7-8-19(17(13-18)14-22)23-20(24)21(25-6-2)11-9-15(3)10-12-21/h7-8,13,15-16H,5-6,9-12H2,1-4H3,(H,23,24)/t15?,16-,21?/m1/s1
InChIKeyPZMXNGUKNNSLDX-ZGOJQLDESA-N
MW358.48 g/mol
LogP4.66
Rot. Bonds7

About N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide (PubChem CID 100763184) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
PubChem CID100763184
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
SMILESCCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCC(C)CC1
InChIInChI=1S/C21H30N2O3/c1-5-16(4)26-18-7-8-19(17(13-18)14-22)23-20(24)21(25-6-2)11-9-15(3)10-12-21/h7-8,13,15-16H,5-6,9-12H2,1-4H3,(H,23,24)/t15?,16-,21?/m1/s1
InChIKeyPZMXNGUKNNSLDX-ZGOJQLDESA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
N-[2-cyano-4-(2-methylpropoxy)phenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100763191
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 125060739
N-[4-[(2R)-butan-2-yl]oxyphenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100734054
N-[4-[(2S)-butan-2-yl]oxyphenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 100734045
N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100768567
N-(4-butan-2-yloxynaphthalen-1-yl)-1-ethoxy-4-methylcyclohexane-1-carboxamide
CID 133203978
[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100762043
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-2,2-dimethylpropanamide
CID 100751182
N-[4-[(2R)-butan-2-yl]oxyphenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100707870

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide (CID 100763184) is N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide is CCOC1(C(=O)Nc2ccc(O[C@H](C)CC)cc2C#N)CCC(C)CC1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
The InChIKey is PZMXNGUKNNSLDX-ZGOJQLDESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-5-16(4)26-18-7-8-19(17(13-18)14-22)23-20(24)21(25-6-2)11-9-15(3)10-12-21/h7-8,13,15-16H,5-6,9-12H2,1-4H3,(H,23,24)/t15?,16-,21?/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide?
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxy-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100763184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).