N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C21H32N2O4 — CID 7043521

IUPACN-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O4/c1-13(2)19(23-20(24)15-8-6-14(3)7-9-15)21(25)22-16-10-11-17(26-4)18(12-16)27-5/h10-15,19H,6-9H2,1-5H3,(H,22,25)(H,23,24)/t14?,15?,19-/m0/s1
InChIKeyHVRFVRMUVMBHPS-ZOJXTTQQSA-N
MW376.50 g/mol
LogP3.61
Rot. Bonds7

About N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 7043521) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID7043521
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1OC
InChIInChI=1S/C21H32N2O4/c1-13(2)19(23-20(24)15-8-6-14(3)7-9-15)21(25)22-16-10-11-17(26-4)18(12-16)27-5/h10-15,19H,6-9H2,1-5H3,(H,22,25)(H,23,24)/t14?,15?,19-/m0/s1
InChIKeyHVRFVRMUVMBHPS-ZOJXTTQQSA-N
XLogP3.61
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 15987928
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]cyclohexane-1-carboxamide
CID 7064719
N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422537
N-[1-(3-ethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 3681930
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687188
N-[1-(2,5-dimethoxyanilino)-3-methyl-1-oxopentan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 6619109
N-(3,4-dimethoxyphenyl)-4-methoxycyclohexane-1-carboxamide
CID 112521544
N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 54781579
(2S)-N-(3,4-dimethoxyphenyl)-2-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 9275552
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
N-(3,4-dimethoxyphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32676956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 7043521) is N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is COc1ccc(NC(=O)[C@@H](NC(=O)C2CCC(C)CC2)C(C)C)cc1OC.
What is the InChIKey of N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is HVRFVRMUVMBHPS-ZOJXTTQQSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13(2)19(23-20(24)15-8-6-14(3)7-9-15)21(25)22-16-10-11-17(26-4)18(12-16)27-5/h10-15,19H,6-9H2,1-5H3,(H,22,25)(H,23,24)/t14?,15?,19-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 7043521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).