N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide

C22H21N7O4 — CID 10694720

IUPACN-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H21N7O4/c23-17(30)11-28-21(31)16-7-8-18(32-14-5-1-3-12(9-14)19(24)25)29-22(16)33-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,30)(H3,24,25)(H3,26,27)(H,28,31)
InChIKeyYBMZQPAFMNIKID-UHFFFAOYSA-N
MW447.46 g/mol
LogP1.45
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide

N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide (PubChem CID 10694720) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
PubChem CID10694720
Molecular FormulaC22H21N7O4
Molecular Weight447.46 g/mol
Exact Mass447.17
IUPAC NameN-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1
InChIInChI=1S/C22H21N7O4/c23-17(30)11-28-21(31)16-7-8-18(32-14-5-1-3-12(9-14)19(24)25)29-22(16)33-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,30)(H3,24,25)(H3,26,27)(H,28,31)
InChIKeyYBMZQPAFMNIKID-UHFFFAOYSA-N
XLogP1.45
TPSA203.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

N-(Trans-4-Aminocyclohexyl)-2,6-Bis(4-Carbamimidoylphenoxy)pyridine-4-Carboxamide
CID 66818162
N-[(2,5-dimethoxyphenyl)methyl]-2-phenoxypyridine-3-carboxamide
CID 33657234
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinamide
CID 10548429
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid
CID 10596601
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)-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
N-[1-(3-aminopropanoyl)piperidin-4-yl]-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 49820657
N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 66818555
N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
CID 66818589

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide (CID 10694720) is N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide is [H]/N=C(\N)c1cccc(Oc2ccc(C(=O)NCC(N)=O)c(Oc3cccc(/C(N)=N/[H])c3)n2)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
The InChIKey is YBMZQPAFMNIKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c23-17(30)11-28-21(31)16-7-8-18(32-14-5-1-3-12(9-14)19(24)25)29-22(16)33-15-6-2-4-13(10-15)20(26)27/h1-10H,11H2,(H2,23,30)(H3,24,25)(H3,26,27)(H,28,31).
What are the key properties of N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide?
N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 1.45, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2,6-bis(3-carbamimidoylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 10694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).