N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide

C21H31N3O3 — CID 15987928

IUPACN-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-13(2)19(24-20(26)16-7-5-14(3)6-8-16)21(27)23-18-11-9-17(10-12-18)22-15(4)25/h9-14,16,19H,5-8H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyBELKNGJWBKIDDS-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.55
Rot. Bonds6

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

N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 15987928) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID15987928
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1
InChIInChI=1S/C21H31N3O3/c1-13(2)19(24-20(26)16-7-5-14(3)6-8-16)21(27)23-18-11-9-17(10-12-18)22-15(4)25/h9-14,16,19H,5-8H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyBELKNGJWBKIDDS-UHFFFAOYSA-N
XLogP3.55
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]cyclohexane-1-carboxamide
CID 7064719
N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7043521
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
2-acetamido-3-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 42962486
4-chloro-N-[1-[4-(cyclopropanecarbonylamino)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24601515
N-[1-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 22422539
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
CID 42027952
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
N-[4-(2-methoxypropanoylamino)phenyl]cyclopropanecarboxamide
CID 112685719
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoate
CID 42353174
N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7355044

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 15987928) is N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is CC(=O)Nc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is BELKNGJWBKIDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-13(2)19(24-20(26)16-7-5-14(3)6-8-16)21(27)23-18-11-9-17(10-12-18)22-15(4)25/h9-14,16,19H,5-8H2,1-4H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 15987928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).