methyl 3-(propylcarbamoylamino)benzoate

C12H16N2O3 — CID 2806332

IUPACmethyl 3-(propylcarbamoylamino)benzoate
SMILESCCCNC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C12H16N2O3/c1-3-7-13-12(16)14-10-6-4-5-9(8-10)11(15)17-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,16)
InChIKeyISFOKSMLTCFVRN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.00
Rot. Bonds4

About methyl 3-(propylcarbamoylamino)benzoate

methyl 3-(propylcarbamoylamino)benzoate (PubChem CID 2806332) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-(propylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(propylcarbamoylamino)benzoate
PubChem CID2806332
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 3-(propylcarbamoylamino)benzoate
SMILESCCCNC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C12H16N2O3/c1-3-7-13-12(16)14-10-6-4-5-9(8-10)11(15)17-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,16)
InChIKeyISFOKSMLTCFVRN-UHFFFAOYSA-N
XLogP2.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(propylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-(propylcarbamoylamino)benzoate (CID 2806332) is methyl 3-(propylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-(propylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-(propylcarbamoylamino)benzoate is CCCNC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(propylcarbamoylamino)benzoate?
The InChIKey is ISFOKSMLTCFVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-7-13-12(16)14-10-6-4-5-9(8-10)11(15)17-2/h4-6,8H,3,7H2,1-2H3,(H2,13,14,16).
What are the key properties of methyl 3-(propylcarbamoylamino)benzoate?
methyl 3-(propylcarbamoylamino)benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propylcarbamoylamino)benzoate is sourced from PubChem (CID 2806332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).