methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate

C21H29NO4 — CID 55979639

IUPACmethyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCC(=O)c2cc(C)ccc2C)CCC(C)CC1
InChIInChI=1S/C21H29NO4/c1-14-9-11-21(12-10-14,20(25)26-4)22-19(24)8-7-18(23)17-13-15(2)5-6-16(17)3/h5-6,13-14H,7-12H2,1-4H3,(H,22,24)
InChIKeyUQIYCDNOJTXMDW-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.50
Rot. Bonds6

About methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55979639) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55979639
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCC(=O)c2cc(C)ccc2C)CCC(C)CC1
InChIInChI=1S/C21H29NO4/c1-14-9-11-21(12-10-14,20(25)26-4)22-19(24)8-7-18(23)17-13-15(2)5-6-16(17)3/h5-6,13-14H,7-12H2,1-4H3,(H,22,24)
InChIKeyUQIYCDNOJTXMDW-UHFFFAOYSA-N
XLogP3.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-N,N-diethylcyclohexane-1-carboxamide
CID 55981090
3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiolane-3-carboxylic acid
CID 120688537
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978
N-(1-cyanocyclopentyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 87017526
methyl 4-methyl-1-[3-(2-methyl-1,3-thiazol-4-yl)propanoylamino]cyclohexane-1-carboxylate
CID 56789284
methyl 1-[3-(2,5-dimethylphenoxy)propanoylamino]cycloheptane-1-carboxylate
CID 112814367
methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808852
methyl 4-[[2-(2,5-dimethylphenyl)acetyl]amino]-1-ethoxypiperidine-4-carboxylate
CID 59614582
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
methyl 4-methyl-1-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119733666
[2-(cyclopentylamino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212906
methyl 4-[[2-(2,4-dimethylphenyl)acetyl]amino]-1-methylpiperidine-4-carboxylate
CID 54374261

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55979639) is methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CCC(=O)c2cc(C)ccc2C)CCC(C)CC1.
What is the InChIKey of methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is UQIYCDNOJTXMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-14-9-11-21(12-10-14,20(25)26-4)22-19(24)8-7-18(23)17-13-15(2)5-6-16(17)3/h5-6,13-14H,7-12H2,1-4H3,(H,22,24).
What are the key properties of methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55979639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).