4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid

C15H18N2O4 — CID 116644907

IUPAC4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
SMILESCC#CCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17(10-11-18)13-7-5-12(6-8-13)14(19)20/h5-8,18H,4,9-11H2,1H3,(H,16,21)(H,19,20)
InChIKeyKHCVQOPRMHVLDJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.31
Rot. Bonds6

About 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid

4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid (PubChem CID 116644907) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
PubChem CID116644907
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
SMILESCC#CCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17(10-11-18)13-7-5-12(6-8-13)14(19)20/h5-8,18H,4,9-11H2,1H3,(H,16,21)(H,19,20)
InChIKeyKHCVQOPRMHVLDJ-UHFFFAOYSA-N
XLogP1.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
CID 61403137
4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
CID 116644797
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
CID 60832777
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265
4-iodo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 112750246
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-[2-hydroxyethyl-[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 61428084
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
CID 62715793
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid?
The IUPAC name of 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid (CID 116644907) is 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid is CC#CCCNC(=O)N(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid?
The InChIKey is KHCVQOPRMHVLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-4-9-16-15(21)17(10-11-18)13-7-5-12(6-8-13)14(19)20/h5-8,18H,4,9-11H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid?
4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid is sourced from PubChem (CID 116644907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).