2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid

C22H20N4O5 — CID 11080299

IUPAC2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1
InChIInChI=1S/C22H20N4O5/c1-26(2)21(27)14-6-4-8-17(10-14)31-19-12-15(22(28)29)11-18(25-19)30-16-7-3-5-13(9-16)20(23)24/h3-12H,1-2H3,(H3,23,24)(H,28,29)
InChIKeyCLSSHVGPNXYUIX-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.35
Rot. Bonds7

About 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid

2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid (PubChem CID 11080299) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
PubChem CID11080299
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1
InChIInChI=1S/C22H20N4O5/c1-26(2)21(27)14-6-4-8-17(10-14)31-19-12-15(22(28)29)11-18(25-19)30-16-7-3-5-13(9-16)20(23)24/h3-12H,1-2H3,(H3,23,24)(H,28,29)
InChIKeyCLSSHVGPNXYUIX-UHFFFAOYSA-N
XLogP3.35
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 ethyl ester
CID 10526100
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinamide
CID 10548429
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid
CID 10596601
3-[6-(5-Carbamimidoyl-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10623670
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-nicotinamide
CID 10692578
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid
CID 10715476
2,6-Bis-(3-carbamimidoyl-phenoxy)-N,N-dimethyl-nicotinamide
CID 10764466
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid ethyl ester
CID 10788206
3-[6-(2-Amino-5-carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10813043

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The IUPAC name of 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid (CID 11080299) is 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The canonical SMILES for 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid is [H]/N=C(\N)c1cccc(Oc2cc(C(=O)O)cc(Oc3cccc(C(=O)N(C)C)c3)n2)c1.
What is the InChIKey of 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
The InChIKey is CLSSHVGPNXYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-26(2)21(27)14-6-4-8-17(10-14)31-19-12-15(22(28)29)11-18(25-19)30-16-7-3-5-13(9-16)20(23)24/h3-12H,1-2H3,(H3,23,24)(H,28,29).
What are the key properties of 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid?
2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid has a molecular weight of 420.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]pyridine-4-carboxylic acid is sourced from PubChem (CID 11080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).