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

C20H29FN2O2 — CID 22422537

IUPACN-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1F
InChIInChI=1S/C20H29FN2O2/c1-12(2)18(23-19(24)15-8-5-13(3)6-9-15)20(25)22-16-10-7-14(4)17(21)11-16/h7,10-13,15,18H,5-6,8-9H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyLWYOODDIEAGQFQ-UHFFFAOYSA-N
MW348.46 g/mol
LogP4.04
Rot. Bonds5

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

N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 22422537) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID22422537
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC NameN-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1F
InChIInChI=1S/C20H29FN2O2/c1-12(2)18(23-19(24)15-8-5-13(3)6-9-15)20(25)22-16-10-7-14(4)17(21)11-16/h7,10-13,15,18H,5-6,8-9H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyLWYOODDIEAGQFQ-UHFFFAOYSA-N
XLogP4.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 15987928
N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7043521
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]cyclohexane-1-carboxamide
CID 7064719
N-[1-(3-ethylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 3681930
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-ium-1-yl)propanamide
CID 9444040
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443641
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
(2S)-2-(carbamoylamino)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30904982
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 22422537) is N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is Cc1ccc(NC(=O)C(NC(=O)C2CCC(C)CC2)C(C)C)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is LWYOODDIEAGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-12(2)18(23-19(24)15-8-5-13(3)6-9-15)20(25)22-16-10-7-14(4)17(21)11-16/h7,10-13,15,18H,5-6,8-9H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 348.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 22422537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).