N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide

C22H32N2O3 — CID 100768567

IUPACN-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1
InChIInChI=1S/C22H32N2O3/c1-5-12-27-22(10-8-17(4)9-11-22)21(25)24-20-7-6-19(13-18(20)14-23)26-15-16(2)3/h6-7,13,16-17H,5,8-12,15H2,1-4H3,(H,24,25)
InChIKeyAVKRNACMVOEQTN-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.91
Rot. Bonds8

About N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide

N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 100768567) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
PubChem CID100768567
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC NameN-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1
InChIInChI=1S/C22H32N2O3/c1-5-12-27-22(10-8-17(4)9-11-22)21(25)24-20-7-6-19(13-18(20)14-23)26-15-16(2)3/h6-7,13,16-17H,5,8-12,15H2,1-4H3,(H,24,25)
InChIKeyAVKRNACMVOEQTN-UHFFFAOYSA-N
XLogP4.91
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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
N-(2-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767273
N-(2-cyano-4-methoxyphenyl)-1-propoxycycloheptane-1-carboxamide
CID 100767499
trans-(1S,3R)-N-(4-butoxy-2-cyanophenyl)-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100762745
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxybutanamide
CID 133204049
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-ethoxypropanamide
CID 100763601
N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-cyclopropyl-2-methoxypropanamide
CID 133229957
N-[4-[(2S)-butan-2-yl]oxy-2-cyanophenyl]-1-ethoxycyclohexane-1-carboxamide
CID 100762030
(2R)-N-[2-cyano-4-(2-methylpropoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100766555

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide (CID 100768567) is N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide is CCCOC1(C(=O)Nc2ccc(OCC(C)C)cc2C#N)CCC(C)CC1.
What is the InChIKey of N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
The InChIKey is AVKRNACMVOEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-5-12-27-22(10-8-17(4)9-11-22)21(25)24-20-7-6-19(13-18(20)14-23)26-15-16(2)3/h6-7,13,16-17H,5,8-12,15H2,1-4H3,(H,24,25).
What are the key properties of N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide?
N-[2-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 4.91, 8 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]-4-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100768567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).