methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate

C17H24N2O3 — CID 174501867

IUPACmethyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
SMILES[H]/N=C(\C(=O)CC)c1cc(NCCC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C17H24N2O3/c1-5-15(20)16(18)12-8-13(17(21)22-4)10-14(9-12)19-7-6-11(2)3/h8-11,18-19H,5-7H2,1-4H3/b18-16-
InChIKeyUWWAKKQUDVCUJS-VLGSPTGOSA-N
MW304.39 g/mol
LogP3.28
Rot. Bonds8

About methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate

methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate (PubChem CID 174501867) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
PubChem CID174501867
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namemethyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
SMILES[H]/N=C(\C(=O)CC)c1cc(NCCC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C17H24N2O3/c1-5-15(20)16(18)12-8-13(17(21)22-4)10-14(9-12)19-7-6-11(2)3/h8-11,18-19H,5-7H2,1-4H3/b18-16-
InChIKeyUWWAKKQUDVCUJS-VLGSPTGOSA-N
XLogP3.28
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
CID 174501865
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629
3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid
CID 174487691
dimethyl 5-(2-aminoethylamino)benzene-1,3-dicarboxylate
CID 117097398
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-(4-aminobutylamino)benzene-1,3-dicarboxylate
CID 117097341
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
CID 2888853
3-(3-methylbutylamino)benzenecarboximidamide
CID 70080138
dimethyl 5-(2-decyltetradecylamino)benzene-1,3-dicarboxylate
CID 152605535
methyl 3,5-difluoro-4-(3-methylbutyl)benzoate
CID 59832902

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate?
The IUPAC name of methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate (CID 174501867) is methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate.
What is the SMILES notation for methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate?
The canonical SMILES for methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate is [H]/N=C(\C(=O)CC)c1cc(NCCC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate?
The InChIKey is UWWAKKQUDVCUJS-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-15(20)16(18)12-8-13(17(21)22-4)10-14(9-12)19-7-6-11(2)3/h8-11,18-19H,5-7H2,1-4H3/b18-16-.
What are the key properties of methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate?
methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate has a molecular weight of 304.39 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate is sourced from PubChem (CID 174501867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).