N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide

C19H27NO2 — CID 51671096

IUPACN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C19H27NO2/c1-13-7-9-16(10-8-13)18(21)11-12-19(22)20-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,20,22)/t14-,15-,17-/m0/s1
InChIKeyZOSHTBGCFMCDRD-ZOBUZTSGSA-N
MW301.43 g/mol
LogP3.90
Rot. Bonds5

About N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 51671096) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID51671096
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC NameN-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1
InChIInChI=1S/C19H27NO2/c1-13-7-9-16(10-8-13)18(21)11-12-19(22)20-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,20,22)/t14-,15-,17-/m0/s1
InChIKeyZOSHTBGCFMCDRD-ZOBUZTSGSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide with MolForge

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Related Compounds

4-(4-chlorophenyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 7999635
4-(4-chlorophenyl)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxobutanamide
CID 11920520
N-(2,3-dimethylcyclohexyl)-4-oxo-4-phenylbutanamide
CID 51165973
N-(2,3-dimethylcyclohexyl)-3-[(4-methylphenyl)methylsulfanyl]propanamide
CID 4987743
N-[2-(aminomethyl)cyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide;hydrochloride
CID 119610943
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 11919685
N-cycloheptyl-4-(4-methylphenyl)-4-oxobutanamide
CID 26711840
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 28689919
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[(4-methylbenzoyl)amino]acetate
CID 7415886
N-(2,3-dimethylcyclohexyl)-3-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 4136100
4-chloro-N-[3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-oxopropyl]benzamide
CID 11920009

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 51671096) is N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1.
What is the InChIKey of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is ZOSHTBGCFMCDRD-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H27NO2/c1-13-7-9-16(10-8-13)18(21)11-12-19(22)20-17-6-4-5-14(2)15(17)3/h7-10,14-15,17H,4-6,11-12H2,1-3H3,(H,20,22)/t14-,15-,17-/m0/s1.
What are the key properties of N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 301.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 51671096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).