4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide

C27H33N7O3 — CID 139715205

IUPAC4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(CCOc2ccc(/C(N)=N/[H])cc2)CCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C27H33N7O3/c28-25(29)19-1-7-22(8-2-19)35-16-13-34(14-17-36-23-9-3-20(4-10-23)26(30)31)15-18-37-24-11-5-21(6-12-24)27(32)33/h1-12H,13-18H2,(H3,28,29)(H3,30,31)(H3,32,33)
InChIKeyIBEQWIHDWCTKGH-UHFFFAOYSA-N
MW503.61 g/mol
LogP2.38
Rot. Bonds15

About 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide

4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide (PubChem CID 139715205) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
PubChem CID139715205
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN(CCOc2ccc(/C(N)=N/[H])cc2)CCOc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C27H33N7O3/c28-25(29)19-1-7-22(8-2-19)35-16-13-34(14-17-36-23-9-3-20(4-10-23)26(30)31)15-18-37-24-11-5-21(6-12-24)27(32)33/h1-12H,13-18H2,(H3,28,29)(H3,30,31)(H3,32,33)
InChIKeyIBEQWIHDWCTKGH-UHFFFAOYSA-N
XLogP2.38
TPSA180.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 52.38
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

4-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarboximidamide
CID 61377522
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
4-octoxybenzenecarboximidamide
CID 3302492
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide (CID 139715205) is 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN(CCOc2ccc(/C(N)=N/[H])cc2)CCOc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide?
The InChIKey is IBEQWIHDWCTKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c28-25(29)19-1-7-22(8-2-19)35-16-13-34(14-17-36-23-9-3-20(4-10-23)26(30)31)15-18-37-24-11-5-21(6-12-24)27(32)33/h1-12H,13-18H2,(H3,28,29)(H3,30,31)(H3,32,33).
What are the key properties of 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide?
4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide has a molecular weight of 503.61 g/mol, XLogP of 2.38, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 139715205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).