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

C26H29N7O3 — CID 66818589

IUPACN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NC3CCC(N)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C26H29N7O3/c27-17-5-7-18(8-6-17)32-25(34)21-13-14-22(35-19-9-1-15(2-10-19)23(28)29)33-26(21)36-20-11-3-16(4-12-20)24(30)31/h1-4,9-14,17-18H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyKGURYHSVQMMONJ-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.23
Rot. Bonds8

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

N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide (PubChem CID 66818589) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
PubChem CID66818589
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NC3CCC(N)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C26H29N7O3/c27-17-5-7-18(8-6-17)32-25(34)21-13-14-22(35-19-9-1-15(2-10-19)23(28)29)33-26(21)36-20-11-3-16(4-12-20)24(30)31/h1-4,9-14,17-18H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyKGURYHSVQMMONJ-UHFFFAOYSA-N
XLogP3.23
TPSA186.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 53.23
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

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
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)-N-methyl-nicotinamide
CID 10692578
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-carbamoylmethyl-nicotinamide
CID 10694720
2,6-Bis-(3-carbamimidoyl-phenoxy)-N,N-dimethyl-nicotinamide
CID 10764466
N-methyl-6-(4-((phenethylamino)methyl)phenoxy)nicotinamide
CID 44434940

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide (CID 66818589) is N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide is [H]/N=C(\N)c1ccc(Oc2ccc(C(=O)NC3CCC(N)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
The InChIKey is KGURYHSVQMMONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c27-17-5-7-18(8-6-17)32-25(34)21-13-14-22(35-19-9-1-15(2-10-19)23(28)29)33-26(21)36-20-11-3-16(4-12-20)24(30)31/h1-4,9-14,17-18H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34).
What are the key properties of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide?
N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide has a molecular weight of 487.56 g/mol, XLogP of 3.23, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 66818589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).