2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid

C19H23N3O3 — CID 70114830

IUPAC2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C19H23N3O3/c1-22(2)13-7-12-20-19(25)21-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(23)24/h3-6,8-11H,7,12-13H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyLCWASYGSXBFYNN-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.12
Rot. Bonds7

About 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid

2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid (PubChem CID 70114830) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
PubChem CID70114830
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
SMILESCN(C)CCCNC(=O)Nc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C19H23N3O3/c1-22(2)13-7-12-20-19(25)21-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(23)24/h3-6,8-11H,7,12-13H2,1-2H3,(H,23,24)(H2,20,21,25)
InChIKeyLCWASYGSXBFYNN-UHFFFAOYSA-N
XLogP3.12
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
1-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871524
1-[2-(dimethylamino)ethyl]-3-(2-ethylphenyl)urea
CID 23764430
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
N-[3-(dimethylamino)propyl]-N'-(2-ethylphenyl)oxamide
CID 7585187

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid (CID 70114830) is 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid is CN(C)CCCNC(=O)Nc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid?
The InChIKey is LCWASYGSXBFYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-22(2)13-7-12-20-19(25)21-17-11-6-5-9-15(17)14-8-3-4-10-16(14)18(23)24/h3-6,8-11H,7,12-13H2,1-2H3,(H,23,24)(H2,20,21,25).
What are the key properties of 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid?
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 70114830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).