methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate

C13H18N2O3 — CID 47173546

IUPACmethyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-8(2)14-13(17)15-11-7-10(12(16)18-4)6-5-9(11)3/h5-8H,1-4H3,(H2,14,15,17)
InChIKeyVZSRJBBOQNPMTE-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.31
Rot. Bonds3

About methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate

methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 47173546) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
PubChem CID47173546
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)NC(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-8(2)14-13(17)15-11-7-10(12(16)18-4)6-5-9(11)3/h5-8H,1-4H3,(H2,14,15,17)
InChIKeyVZSRJBBOQNPMTE-UHFFFAOYSA-N
XLogP2.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 4-methyl-3-[[(1R)-1-(1-methylpyrazol-4-yl)ethyl]carbamoylamino]benzoate
CID 125130711
methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
CID 17429779
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
2-methyl-N-[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 47041621
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 4-methyl-3-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]amino]benzoate
CID 9378144
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 3-[(4-carbamoylbenzoyl)amino]-4-methylbenzoate
CID 30846823

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate (CID 47173546) is methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate is COC(=O)c1ccc(C)c(NC(=O)NC(C)C)c1.
What is the InChIKey of methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is VZSRJBBOQNPMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(2)14-13(17)15-11-7-10(12(16)18-4)6-5-9(11)3/h5-8H,1-4H3,(H2,14,15,17).
What are the key properties of methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate?
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 250.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 47173546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).