methyl 3-(2-methylpropylcarbamoylamino)benzoate

C13H18N2O3 — CID 39732859

IUPACmethyl 3-(2-methylpropylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14-13(17)15-11-6-4-5-10(7-11)12(16)18-3/h4-7,9H,8H2,1-3H3,(H2,14,15,17)
InChIKeySLRHKBKTKBWVBK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-(2-methylpropylcarbamoylamino)benzoate

methyl 3-(2-methylpropylcarbamoylamino)benzoate (PubChem CID 39732859) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-(2-methylpropylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-methylpropylcarbamoylamino)benzoate
PubChem CID39732859
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 3-(2-methylpropylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-9(2)8-14-13(17)15-11-6-4-5-10(7-11)12(16)18-3/h4-7,9H,8H2,1-3H3,(H2,14,15,17)
InChIKeySLRHKBKTKBWVBK-UHFFFAOYSA-N
XLogP2.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 47221039
N-ethyl-3-(2-methylpropylcarbamoylamino)benzamide
CID 47200674
methyl 3-[[6-(2-methylpropylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109094522
methyl 3-[[5-(2-methylpropylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109102240
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
methyl 3-(furan-2-ylcarbamoylamino)benzoate
CID 108868628
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
ethyl 3-(3-methylbutylcarbamoylamino)benzoate
CID 47221049
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
1-(3-acetylphenyl)-3-[(2R)-3-hydroxy-2-methylpropyl]urea
CID 94819199

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpropylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(2-methylpropylcarbamoylamino)benzoate (CID 39732859) is methyl 3-(2-methylpropylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(2-methylpropylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(2-methylpropylcarbamoylamino)benzoate is COC(=O)c1cccc(NC(=O)NCC(C)C)c1.
What is the InChIKey of methyl 3-(2-methylpropylcarbamoylamino)benzoate?
The InChIKey is SLRHKBKTKBWVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(2)8-14-13(17)15-11-6-4-5-10(7-11)12(16)18-3/h4-7,9H,8H2,1-3H3,(H2,14,15,17).
What are the key properties of methyl 3-(2-methylpropylcarbamoylamino)benzoate?
methyl 3-(2-methylpropylcarbamoylamino)benzoate has a molecular weight of 250.30 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpropylcarbamoylamino)benzoate is sourced from PubChem (CID 39732859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).