methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate

C14H19NO3 — CID 75414326

IUPACmethyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
SMILESCCC(C)N(C)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-5-10(2)15(3)13(16)11-6-8-12(9-7-11)14(17)18-4/h6-10H,5H2,1-4H3
InChIKeyRJHBQSKWHUVYEB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate

methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate (PubChem CID 75414326) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
PubChem CID75414326
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-[butan-2-yl(methyl)carbamoyl]benzoate
SMILESCCC(C)N(C)C(=O)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-5-10(2)15(3)13(16)11-6-8-12(9-7-11)14(17)18-4/h6-10H,5H2,1-4H3
InChIKeyRJHBQSKWHUVYEB-UHFFFAOYSA-N
XLogP2.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-4-hydroxy-N-methylbenzamide
CID 43273177
N-butan-2-yl-4-(methoxymethyl)-N-methylbenzamide
CID 134006113
4-amino-N-butan-2-yl-N-methylbenzamide
CID 43272431
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
N-(1-bromopropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104556200
4-hydroxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61452521
N-butan-2-yl-3-methoxy-N-methyl-4-(3-methylbutoxy)benzamide
CID 75872470
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
N-butan-2-yl-4-(4-hydroxypiperidin-1-yl)-N-methylbenzamide
CID 111464498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate (CID 75414326) is methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate is CCC(C)N(C)C(=O)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate?
The InChIKey is RJHBQSKWHUVYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-5-10(2)15(3)13(16)11-6-8-12(9-7-11)14(17)18-4/h6-10H,5H2,1-4H3.
What are the key properties of methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate?
methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butan-2-yl(methyl)carbamoyl]benzoate is sourced from PubChem (CID 75414326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).