4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide

C27H31N7O3 — CID 66818743

IUPAC4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C27H31N7O3/c28-14-11-17-12-15-34(16-13-17)27(35)22-9-10-23(36-20-5-1-18(2-6-20)24(29)30)33-26(22)37-21-7-3-19(4-8-21)25(31)32/h1-10,17H,11-16,28H2,(H3,29,30)(H3,31,32)
InChIKeyWXQAJTWRKISTAX-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.44
Rot. Bonds9

About 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide

4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 66818743) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID66818743
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C27H31N7O3/c28-14-11-17-12-15-34(16-13-17)27(35)22-9-10-23(36-20-5-1-18(2-6-20)24(29)30)33-26(22)37-21-7-3-19(4-8-21)25(31)32/h1-10,17H,11-16,28H2,(H3,29,30)(H3,31,32)
InChIKeyWXQAJTWRKISTAX-UHFFFAOYSA-N
XLogP3.44
TPSA177.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 53.44
H-Bond Donors ≤ 55
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

Orelabrutinib
CID 91667513
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide (CID 66818743) is 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2ccc(C(=O)N3CCC(CCN)CC3)c(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is WXQAJTWRKISTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c28-14-11-17-12-15-34(16-13-17)27(35)22-9-10-23(36-20-5-1-18(2-6-20)24(29)30)33-26(22)37-21-7-3-19(4-8-21)25(31)32/h1-10,17H,11-16,28H2,(H3,29,30)(H3,31,32).
What are the key properties of 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 501.59 g/mol, XLogP of 3.44, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 66818743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).