4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid

C12H17N3O4 — CID 61403137

IUPAC4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
SMILESNCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O4/c13-5-6-14-12(19)15(7-8-16)10-3-1-9(2-4-10)11(17)18/h1-4,16H,5-8,13H2,(H,14,19)(H,17,18)
InChIKeyLNWYCSGJEZDYFE-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.15
Rot. Bonds6

About 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid

4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid (PubChem CID 61403137) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
PubChem CID61403137
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
SMILESNCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O4/c13-5-6-14-12(19)15(7-8-16)10-3-1-9(2-4-10)11(17)18/h1-4,16H,5-8,13H2,(H,14,19)(H,17,18)
InChIKeyLNWYCSGJEZDYFE-UHFFFAOYSA-N
XLogP-0.15
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
CID 116644907
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265
4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831262
1-(3-aminopropyl)-3-butyl-1-phenylurea
CID 43135983
4-[2-hydroxyethyl-[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 61428084
1-(3-aminopropyl)-3-butyl-1-(4-methylphenyl)urea
CID 43318692

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid?
The IUPAC name of 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid (CID 61403137) is 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid?
The canonical SMILES for 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid is NCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid?
The InChIKey is LNWYCSGJEZDYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-5-6-14-12(19)15(7-8-16)10-3-1-9(2-4-10)11(17)18/h1-4,16H,5-8,13H2,(H,14,19)(H,17,18).
What are the key properties of 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid?
4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid has a molecular weight of 267.29 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid is sourced from PubChem (CID 61403137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).