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

C27H31N7O3 — CID 66818889

IUPAC4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C27H31N7O3/c28-12-9-17-10-13-34(14-11-17)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)33-24(16-20)37-22-7-3-19(4-8-22)26(31)32/h1-8,15-17H,9-14,28H2,(H3,29,30)(H3,31,32)
InChIKeyUVYYQDUXIOWSPK-UHFFFAOYSA-N
MW501.59 g/mol
LogP3.44
Rot. Bonds9

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

4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 66818889) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID66818889
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C27H31N7O3/c28-12-9-17-10-13-34(14-11-17)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)33-24(16-20)37-22-7-3-19(4-8-22)26(31)32/h1-8,15-17H,9-14,28H2,(H3,29,30)(H3,31,32)
InChIKeyUVYYQDUXIOWSPK-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

4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
CID 66818658
[4-(2-aminoethyl)piperidin-1-yl]-(2-phenoxy-6-propan-2-yloxy-4-pyridinyl)methanone
CID 141280408
4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 68791138
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
ethyl 4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidate
CID 66818469
(2-amino-2-oxoethyl) 2-[1-[4-(4-carbamimidoylphenyl)benzoyl]piperidin-4-yl]-2-methylpropanoate
CID 67879918
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
[4-(2-aminoethyl)piperidin-1-yl]-(3-chloro-4-iodophenyl)methanone
CID 103209483
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide (CID 66818889) is 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(C(=O)N3CCC(CCN)CC3)cc(Oc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is UVYYQDUXIOWSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c28-12-9-17-10-13-34(14-11-17)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)33-24(16-20)37-22-7-3-19(4-8-22)26(31)32/h1-8,15-17H,9-14,28H2,(H3,29,30)(H3,31,32).
What are the key properties of 4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide?
4-[[4-[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-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 66818889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).