4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide

C27H31N7O3 — CID 66818737

IUPAC4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCN(CCN)CC3)c2)cc1
InChIInChI=1S/C27H31N7O3/c28-9-10-33-11-13-34(14-12-33)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)17-24(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)
InChIKeyOSXSWWIUXQMYGI-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.56
Rot. Bonds9

About 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide

4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (PubChem CID 66818737) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
PubChem CID66818737
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCN(CCN)CC3)c2)cc1
InChIInChI=1S/C27H31N7O3/c28-9-10-33-11-13-34(14-12-33)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)17-24(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)
InChIKeyOSXSWWIUXQMYGI-UHFFFAOYSA-N
XLogP2.56
TPSA167.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.56
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-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910
4-[[4-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
CID 68787822
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
2-[4-[4-(4-carbamimidoylphenyl)benzoyl]piperazin-1-yl]acetic acid;hydrochloride
CID 18933509
N-[4-[3-[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidoyl]-N-hydroxyacetamide;4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 157371535
4-[3,5-bis[4-(N-acetyl-N-hydroxycarbamimidoyl)phenoxy]benzoyl]piperazine-1-carboxylic acid
CID 141280518
[4-(2-aminoethyl)piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 43251620
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide (CID 66818737) is 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(Oc3ccc(/C(N)=N/[H])cc3)cc(C(=O)N3CCN(CCN)CC3)c2)cc1.
What is the InChIKey of 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
The InChIKey is OSXSWWIUXQMYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c28-9-10-33-11-13-34(14-12-33)27(35)20-15-23(36-21-5-1-18(2-6-21)25(29)30)17-24(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-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide?
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide has a molecular weight of 501.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 66818737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).