2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine

C23H38N2O3 — CID 173415896

IUPAC2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine
SMILESCCC(CC)(C(=O)O)C(=O)NC1CCCCC1.Cc1ccccc1C(C)(C)N
InChIInChI=1S/C13H23NO3.C10H15N/c1-3-13(4-2,12(16)17)11(15)14-10-8-6-5-7-9-10;1-8-6-4-5-7-9(8)10(2,3)11/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17);4-7H,11H2,1-3H3
InChIKeyZEBAZIXTCMISFS-UHFFFAOYSA-N
MW390.57 g/mol
LogP4.52
Rot. Bonds6

About 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine

2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine (PubChem CID 173415896) has the molecular formula C23H38N2O3 and a molecular weight of 390.57 g/mol. Its IUPAC name is 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine.

Molecular Properties

Compound Name2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine
PubChem CID173415896
Molecular FormulaC23H38N2O3
Molecular Weight390.57 g/mol
Exact Mass390.29
IUPAC Name2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine
SMILESCCC(CC)(C(=O)O)C(=O)NC1CCCCC1.Cc1ccccc1C(C)(C)N
InChIInChI=1S/C13H23NO3.C10H15N/c1-3-13(4-2,12(16)17)11(15)14-10-8-6-5-7-9-10;1-8-6-4-5-7-9(8)10(2,3)11/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17);4-7H,11H2,1-3H3
InChIKeyZEBAZIXTCMISFS-UHFFFAOYSA-N
XLogP4.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-cycloheptyl-2-phenylpropanamide;hydrochloride
CID 120586523
N-cycloheptyl-N'-(2-ethyl-6-methylphenyl)-2,2-dimethylpropanediamide
CID 108966096
2-amino-2-methyl-N-(4-phenylcyclohexyl)butanamide
CID 79796546
ethyl 2-(cyclopentylamino)-2-(2-methylphenyl)propanoate
CID 60999013
(3R)-N-cyclohexyl-3-hydroxy-2,2-dimethyl-3-phenylpropanamide
CID 177440145
1-(2-tert-butyl-6-methylphenyl)-3-cyclopentylurea
CID 67522114
1-cyclohexyl-3-(2-ethyl-6-methylphenyl)urea
CID 3326830
N-cycloheptyl-N'-(2,6-dimethylphenyl)oxamide
CID 7541637
N-cyclopentyl-2,2-dimethylbutanamide
CID 4627793
1-cyclohexyl-3-(2-hydroxy-2-phenylpropyl)urea
CID 110664080
N'-(2-tert-butylphenyl)-N-cycloheptyloxamide
CID 108530177
2-cyclohexyl-2-hydroxy-2-(2-methylphenyl)acetic acid
CID 83725276

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine?
The IUPAC name of 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine (CID 173415896) is 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine.
What is the SMILES notation for 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine?
The canonical SMILES for 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine is CCC(CC)(C(=O)O)C(=O)NC1CCCCC1.Cc1ccccc1C(C)(C)N.
What is the InChIKey of 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine?
The InChIKey is ZEBAZIXTCMISFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3.C10H15N/c1-3-13(4-2,12(16)17)11(15)14-10-8-6-5-7-9-10;1-8-6-4-5-7-9(8)10(2,3)11/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17);4-7H,11H2,1-3H3.
What are the key properties of 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine?
2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine has a molecular weight of 390.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamoyl)-2-ethylbutanoic acid;2-(2-methylphenyl)propan-2-amine is sourced from PubChem (CID 173415896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).