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

C14H21N3O3 — CID 62948260

IUPAC3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCCCN(C)C)cccc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-11(13(18)19)6-4-7-12(10)16-14(20)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyNSOZIFJSPXILLY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.77
Rot. Bonds6

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

3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid (PubChem CID 62948260) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
PubChem CID62948260
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCCCN(C)C)cccc1C(=O)O
InChIInChI=1S/C14H21N3O3/c1-10-11(13(18)19)6-4-7-12(10)16-14(20)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyNSOZIFJSPXILLY-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

3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
CID 62947767
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
CID 70114830
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]benzoic acid
CID 106039159
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
1-[2-(dimethylamino)ethyl]-3-(3-iodo-2-methylphenyl)urea
CID 75519151
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[3-(dimethylamino)propylcarbamoylamino]thiophene-3-carboxylic acid
CID 15829702
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid (CID 62948260) is 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid is Cc1c(NC(=O)NCCCN(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid?
The InChIKey is NSOZIFJSPXILLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10-11(13(18)19)6-4-7-12(10)16-14(20)15-8-5-9-17(2)3/h4,6-7H,5,8-9H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid?
3-[3-(dimethylamino)propylcarbamoylamino]-2-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 3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid is sourced from PubChem (CID 62948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).