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

C26H29N7O3 — CID 66818162

IUPACN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C(=O)NC3CCC(N)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyOAZHYXQXEBQDCU-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.23
Rot. Bonds8

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

N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide (PubChem CID 66818162) 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-4-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
PubChem CID66818162
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C(=O)NC3CCC(N)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)
InChIKeyOAZHYXQXEBQDCU-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-(2-(Benzylamino)ethyl)phenoxy)picolinamide
CID 44434931
2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
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-carbamoylmethyl-nicotinamide
CID 10694720
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-diethyl-benzamide
CID 10994091
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 11743193
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-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide (CID 66818162) is N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide is [H]/N=C(\N)c1ccc(Oc2cc(C(=O)NC3CCC(N)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide?
The InChIKey is OAZHYXQXEBQDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,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-4-carboxamide?
N-(4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-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-4-carboxamide is sourced from PubChem (CID 66818162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).