5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid

C23H20N2O5 — CID 126748251

IUPAC5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
SMILESNCCNC(=O)c1ccc(C2=C3C=CCC=C3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H20N2O5/c24-9-10-25-22(27)13-5-7-15(18(11-13)23(28)29)21-16-3-1-2-4-19(16)30-20-12-14(26)6-8-17(20)21/h1,3-8,11-12,26H,2,9-10,24H2,(H,25,27)(H,28,29)
InChIKeyZEOPFLPUVYQZAZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.82
Rot. Bonds5

About 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid

5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid (PubChem CID 126748251) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
PubChem CID126748251
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid
SMILESNCCNC(=O)c1ccc(C2=C3C=CCC=C3Oc3cc(O)ccc32)c(C(=O)O)c1
InChIInChI=1S/C23H20N2O5/c24-9-10-25-22(27)13-5-7-15(18(11-13)23(28)29)21-16-3-1-2-4-19(16)30-20-12-14(26)6-8-17(20)21/h1,3-8,11-12,26H,2,9-10,24H2,(H,25,27)(H,28,29)
InChIKeyZEOPFLPUVYQZAZ-UHFFFAOYSA-N
XLogP2.82
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-hydroxy-3H-xanthen-9-yl)-5-thionitrosobenzoic acid
CID 123285808
5-carbamoyl-2-[6-(dimethylamino)-3H-xanthen-9-yl]benzoic acid;dimethylazanium
CID 171100374
4-[4-(aminomethyl)-3,6-dihydroxy-3H-xanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716859
2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-(2-sulfanylethylcarbamoyl)benzoic acid
CID 177097736
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
CID 58613129
N-(2-aminoethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide
CID 156841315
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
2-[3,6-bis(dimethylamino)-3H-xanthen-9-yl]-5-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentylcarbamoyl]benzoic acid
CID 175363408

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid?
The IUPAC name of 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid (CID 126748251) is 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid is NCCNC(=O)c1ccc(C2=C3C=CCC=C3Oc3cc(O)ccc32)c(C(=O)O)c1.
What is the InChIKey of 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid?
The InChIKey is ZEOPFLPUVYQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c24-9-10-25-22(27)13-5-7-15(18(11-13)23(28)29)21-16-3-1-2-4-19(16)30-20-12-14(26)6-8-17(20)21/h1,3-8,11-12,26H,2,9-10,24H2,(H,25,27)(H,28,29).
What are the key properties of 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid?
5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid has a molecular weight of 404.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylcarbamoyl)-2-(6-hydroxy-3H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 126748251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).