2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid

C21H21N5O5 — CID 135471605

IUPAC2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1
InChIInChI=1S/C21H21N5O5/c22-6-7-25-14-2-1-3-15(11-14)30-18-9-13(21(28)29)10-19(26-18)31-17-8-12(20(23)24)4-5-16(17)27/h1-5,8-11,25,27H,6-7,22H2,(H3,23,24)(H,28,29)
InChIKeyZVDSLRVMLRQJHG-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.72
Rot. Bonds9

About 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid

2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid (PubChem CID 135471605) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid
PubChem CID135471605
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1
InChIInChI=1S/C21H21N5O5/c22-6-7-25-14-2-1-3-15(11-14)30-18-9-13(21(28)29)10-19(26-18)31-17-8-12(20(23)24)4-5-16(17)27/h1-5,8-11,25,27H,6-7,22H2,(H3,23,24)(H,28,29)
InChIKeyZVDSLRVMLRQJHG-UHFFFAOYSA-N
XLogP2.72
TPSA176.80 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(4,5-dihydro-1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135546147
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(2-methyl-imidazol-1-yl)-phenoxy]-isonicotinic acid
CID 135404808
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-imidazol-1-yl-phenoxy)-isonicotinic acid
CID 135406499
3-[6-(3-Dimethylamino-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-4-hydroxy-benzamidine
CID 135409826
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-dimethylcarbamoyl-phenoxy)-isonicotinic acid
CID 135415156
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 135474643
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 135546170
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
CID 135404142
2-(5-Carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylamino)phenoxy]pyridine-4-carboxylic acid
CID 135490911
2-(5-Carbamimidoyl-2-hydroxy-phenoxy)-6-[3-(1,4,4-trimethyl-4,5-dihydro-1H-imidazol-2-yl)-phenoxy]-isonicotinic acid
CID 136029174
4-[[2-(3-Carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoic acid
CID 135545936

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid (CID 135471605) is 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid is [H]/N=C(\N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(NCCN)c3)n2)c1.
What is the InChIKey of 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid?
The InChIKey is ZVDSLRVMLRQJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c22-6-7-25-14-2-1-3-15(11-14)30-18-9-13(21(28)29)10-19(26-18)31-17-8-12(20(23)24)4-5-16(17)27/h1-5,8-11,25,27H,6-7,22H2,(H3,23,24)(H,28,29).
What are the key properties of 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid?
2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid has a molecular weight of 423.43 g/mol, XLogP of 2.72, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethylamino)phenoxy]-6-(5-carbamimidoyl-2-hydroxyphenoxy)pyridine-4-carboxylic acid is sourced from PubChem (CID 135471605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).