4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide

C19H27NO3 — CID 111460092

IUPAC4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2CCCC(O)C2)cc1C
InChIInChI=1S/C19H27NO3/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)20-12-15-4-3-5-17(21)11-15/h6-7,10,15,17,21H,3-5,8-9,11-12H2,1-2H3,(H,20,23)
InChIKeyVZZLDXWQTPLIPY-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.93
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide

4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide (PubChem CID 111460092) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide
PubChem CID111460092
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)NCC2CCCC(O)C2)cc1C
InChIInChI=1S/C19H27NO3/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)20-12-15-4-3-5-17(21)11-15/h6-7,10,15,17,21H,3-5,8-9,11-12H2,1-2H3,(H,20,23)
InChIKeyVZZLDXWQTPLIPY-UHFFFAOYSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 111460314
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
N-[(3-hydroxycyclohexyl)methyl]-4-oxopentanamide
CID 106135913
N'-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490629
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
3-acetamido-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 111460374
N-[(3-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 114148146
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 55527335
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide (CID 111460092) is 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)NCC2CCCC(O)C2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide?
The InChIKey is VZZLDXWQTPLIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-6-7-16(10-14(13)2)18(22)8-9-19(23)20-12-15-4-3-5-17(21)11-15/h6-7,10,15,17,21H,3-5,8-9,11-12H2,1-2H3,(H,20,23).
What are the key properties of 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide?
4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide has a molecular weight of 317.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 111460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).