2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid

C14H21N3O3 — CID 61189901

IUPAC2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)NCCCN(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-10-5-6-12(11(9-10)13(18)19)16-14(20)15-7-4-8-17(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyJKCISVUGEWVWNT-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds6

About 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid

2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid (PubChem CID 61189901) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
PubChem CID61189901
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)NCCCN(C)C)c(C(=O)O)c1
InChIInChI=1S/C14H21N3O3/c1-10-5-6-12(11(9-10)13(18)19)16-14(20)15-7-4-8-17(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyJKCISVUGEWVWNT-UHFFFAOYSA-N
XLogP1.77
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.77
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

5-methyl-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63959210
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513
5-methyl-2-[2-(methylsulfamoyl)ethylcarbamoylamino]benzoic acid
CID 106340540
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
CID 70114830
1-(2-bromo-4-methylphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108988244
N-[3-(dimethylamino)propyl]-5-methyl-2-(propylamino)benzamide
CID 62510706
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid?
The IUPAC name of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid (CID 61189901) is 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid is Cc1ccc(NC(=O)NCCCN(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid?
The InChIKey is JKCISVUGEWVWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-5-6-12(11(9-10)13(18)19)16-14(20)15-7-4-8-17(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid?
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid is sourced from PubChem (CID 61189901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).