N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide

C23H25N7O3 — CID 66818555

IUPACN-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C23H25N7O3/c24-12-1-13-29-22(31)18-10-11-19(32-16-6-2-14(3-7-16)20(25)26)30-23(18)33-17-8-4-15(5-9-17)21(27)28/h2-11H,1,12-13,24H2,(H3,25,26)(H3,27,28)(H,29,31)
InChIKeyHOGGTFYJJSMIOH-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.31
Rot. Bonds10

About N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide

N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide (PubChem CID 66818555) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
PubChem CID66818555
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC NameN-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C23H25N7O3/c24-12-1-13-29-22(31)18-10-11-19(32-16-6-2-14(3-7-16)20(25)26)30-23(18)33-17-8-4-15(5-9-17)21(27)28/h2-11H,1,12-13,24H2,(H3,25,26)(H3,27,28)(H,29,31)
InChIKeyHOGGTFYJJSMIOH-UHFFFAOYSA-N
XLogP2.31
TPSA186.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ondelopran
CID 10457387
6-(4-((Phenethylamino)methyl)phenoxy)nicotinamide
CID 44434058
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
6-(4-((Benzylamino)methyl)phenoxy)nicotinamide
CID 44434949
N-(Trans-4-Aminocyclohexyl)-2,6-Bis(4-Carbamimidoylphenoxy)pyridine-4-Carboxamide
CID 66818162
6-((S)-3-Acryloylamino-pyrrolidin-1-yl)-2-(4-phenoxy-phenoxy)-nicotinamide
CID 118038535
9P7ZX5Bwv8
CID 9904911
2-ethoxy-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 9113215
2-(4-Fluoro-phenoxy)-N-(4-methoxy-benzyl)-nicotinamide
CID 9884857
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinamide
CID 10548429
2,6-Bis-(3-carbamimidoyl-phenoxy)-nicotinic acid
CID 10596601

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide (CID 66818555) is N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide is [H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NCCCN)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The InChIKey is HOGGTFYJJSMIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c24-12-1-13-29-22(31)18-10-11-19(32-16-6-2-14(3-7-16)20(25)26)30-23(18)33-17-8-4-15(5-9-17)21(27)28/h2-11H,1,12-13,24H2,(H3,25,26)(H3,27,28)(H,29,31).
What are the key properties of N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 2.31, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66818555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).