4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide

C27H33N5O2 — CID 127042273

IUPAC4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(CCCOc2ccc(/C(N)=N/[H])cc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H33N5O2/c28-26(29)22-8-12-24(13-9-22)33-18-4-16-32(20-21-6-2-1-3-7-21)17-5-19-34-25-14-10-23(11-15-25)27(30)31/h1-3,6-15H,4-5,16-20H2,(H3,28,29)(H3,30,31)
InChIKeyRQABZEFOUJNNGS-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.99
Rot. Bonds14

About 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide

4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide (PubChem CID 127042273) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
PubChem CID127042273
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN(CCCOc2ccc(/C(N)=N/[H])cc2)Cc2ccccc2)cc1
InChIInChI=1S/C27H33N5O2/c28-26(29)22-8-12-24(13-9-22)33-18-4-16-32(20-21-6-2-1-3-7-21)17-5-19-34-25-14-10-23(11-15-25)27(30)31/h1-3,6-15H,4-5,16-20H2,(H3,28,29)(H3,30,31)
InChIKeyRQABZEFOUJNNGS-UHFFFAOYSA-N
XLogP3.99
TPSA121.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[bis[2-(4-carbamimidoylphenoxy)ethyl]amino]ethoxy]benzenecarboximidamide
CID 139715205
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794887
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289
4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide
CID 142064114
4-[2-(dimethylamino)ethoxy]benzenecarboximidamide;hydrochloride
CID 82240588
4-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarboximidamide
CID 61377522
4-octoxybenzenecarboximidamide
CID 3302492

Frequently Asked Questions

What is the IUPAC name of 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide (CID 127042273) is 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN(CCCOc2ccc(/C(N)=N/[H])cc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide?
The InChIKey is RQABZEFOUJNNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c28-26(29)22-8-12-24(13-9-22)33-18-4-16-32(20-21-6-2-1-3-7-21)17-5-19-34-25-14-10-23(11-15-25)27(30)31/h1-3,6-15H,4-5,16-20H2,(H3,28,29)(H3,30,31).
What are the key properties of 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide?
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide has a molecular weight of 459.59 g/mol, XLogP of 3.99, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide is sourced from PubChem (CID 127042273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).