3-[(propylcarbamoylamino)methyl]benzoic acid

C12H16N2O3 — CID 60895496

IUPAC3-[(propylcarbamoylamino)methyl]benzoic acid
SMILESCCCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-2-6-13-12(17)14-8-9-4-3-5-10(7-9)11(15)16/h3-5,7H,2,6,8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyLNUHEHQEISSOAT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.59
Rot. Bonds5

About 3-[(propylcarbamoylamino)methyl]benzoic acid

3-[(propylcarbamoylamino)methyl]benzoic acid (PubChem CID 60895496) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(propylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(propylcarbamoylamino)methyl]benzoic acid
PubChem CID60895496
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(propylcarbamoylamino)methyl]benzoic acid
SMILESCCCNC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-2-6-13-12(17)14-8-9-4-3-5-10(7-9)11(15)16/h3-5,7H,2,6,8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyLNUHEHQEISSOAT-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[[(4-ethylphenyl)methylcarbamoylamino]methyl]-N-propylbenzamide
CID 119041393
3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-methyl-N-[[3-[(propylcarbamoylamino)methyl]phenyl]methyl]butanamide
CID 23879599
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099

Frequently Asked Questions

What is the IUPAC name of 3-[(propylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(propylcarbamoylamino)methyl]benzoic acid (CID 60895496) is 3-[(propylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(propylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(propylcarbamoylamino)methyl]benzoic acid is CCCNC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(propylcarbamoylamino)methyl]benzoic acid?
The InChIKey is LNUHEHQEISSOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-6-13-12(17)14-8-9-4-3-5-10(7-9)11(15)16/h3-5,7H,2,6,8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(propylcarbamoylamino)methyl]benzoic acid?
3-[(propylcarbamoylamino)methyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 60895496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).