[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate

C17H25NO2 — CID 155684960

IUPAC[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate
SMILESCCC(C)C(=O)O/C(=N\C)c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H25NO2/c1-7-12(4)17(19)20-16(18-6)14-8-9-15(11(2)3)13(5)10-14/h8-12H,7H2,1-6H3/b18-16-
InChIKeyZVHQSMPGRDCFOC-VLGSPTGOSA-N
MW275.39 g/mol
LogP4.08
Rot. Bonds4

About [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate

[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate (PubChem CID 155684960) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate.

Molecular Properties

Compound Name[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate
PubChem CID155684960
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate
SMILESCCC(C)C(=O)O/C(=N\C)c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C17H25NO2/c1-7-12(4)17(19)20-16(18-6)14-8-9-15(11(2)3)13(5)10-14/h8-12H,7H2,1-6H3/b18-16-
InChIKeyZVHQSMPGRDCFOC-VLGSPTGOSA-N
XLogP4.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-propan-2-ylbenzohydrazide
CID 130427973
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990
2-(2-ethoxyethoxy)ethyl 3-methyl-4-propan-2-ylbenzoate
CID 130428070
3-methyl-N,4-di(propan-2-yl)benzamide
CID 59515405
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
2-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 43808807
ethane;N-ethyl-3-methyl-4-propan-2-yl-N-propylbenzamide
CID 144625128
(3-hydroxyazetidin-1-yl)-(3-methyl-4-propan-2-ylphenyl)methanone
CID 145367102
2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 47095242
(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate
CID 130400032

Frequently Asked Questions

What is the IUPAC name of [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate?
The IUPAC name of [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate (CID 155684960) is [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate.
What is the SMILES notation for [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate?
The canonical SMILES for [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate is CCC(C)C(=O)O/C(=N\C)c1ccc(C(C)C)c(C)c1.
What is the InChIKey of [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate?
The InChIKey is ZVHQSMPGRDCFOC-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-7-12(4)17(19)20-16(18-6)14-8-9-15(11(2)3)13(5)10-14/h8-12H,7H2,1-6H3/b18-16-.
What are the key properties of [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate?
[N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [N-methyl-C-(3-methyl-4-propan-2-ylphenyl)carbonimidoyl] 2-methylbutanoate is sourced from PubChem (CID 155684960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).