4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide

C45H61N5O2 — CID 142064114

IUPAC4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(CN(CCCC)CCCCCCN(CCCC)Cc3cccc(COc4ccc(C(=C)N)cc4)c3)c2)cc1
InChIInChI=1S/C45H61N5O2/c1-4-6-26-49(32-37-14-12-16-39(30-37)34-51-43-22-18-41(19-23-43)36(3)46)28-10-8-9-11-29-50(27-7-5-2)33-38-15-13-17-40(31-38)35-52-44-24-20-42(21-25-44)45(47)48/h12-25,30-31H,3-11,26-29,32-35,46H2,1-2H3,(H3,47,48)
InChIKeyMSIRPIYZXJNBLA-UHFFFAOYSA-N
MW704.02 g/mol
LogP9.52
Rot. Bonds25

About 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide

4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 142064114) has the molecular formula C45H61N5O2 and a molecular weight of 704.02 g/mol. Its IUPAC name is 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID142064114
Molecular FormulaC45H61N5O2
Molecular Weight704.02 g/mol
Exact Mass703.48
IUPAC Name4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(CN(CCCC)CCCCCCN(CCCC)Cc3cccc(COc4ccc(C(=C)N)cc4)c3)c2)cc1
InChIInChI=1S/C45H61N5O2/c1-4-6-26-49(32-37-14-12-16-39(30-37)34-51-43-22-18-41(19-23-43)36(3)46)28-10-8-9-11-29-50(27-7-5-2)33-38-15-13-17-40(31-38)35-52-44-24-20-42(21-25-44)45(47)48/h12-25,30-31H,3-11,26-29,32-35,46H2,1-2H3,(H3,47,48)
InChIKeyMSIRPIYZXJNBLA-UHFFFAOYSA-N
XLogP9.52
TPSA100.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.02
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
4-butoxybenzenecarboximidamide
CID 3015454
4-octoxybenzenecarboximidamide
CID 3302492
ethyl 3-[(dihexadecylamino)methyl]benzenecarboximidate;dihydrochloride
CID 70618744
4-[[3-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide
CID 54084180
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
CID 160987111
3-[[methyl(pentyl)amino]methyl]benzenecarboximidamide
CID 43294977
4-[[3-[(4-carbamimidoylphenoxy)methyl]-5-propan-2-ylphenyl]methoxy]benzenecarboximidamide
CID 157409962
4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794887
4-(pyridin-3-ylmethoxy)benzenecarboximidamide;dihydrochloride
CID 47002329

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide (CID 142064114) is 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cccc(CN(CCCC)CCCCCCN(CCCC)Cc3cccc(COc4ccc(C(=C)N)cc4)c3)c2)cc1.
What is the InChIKey of 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is MSIRPIYZXJNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N5O2/c1-4-6-26-49(32-37-14-12-16-39(30-37)34-51-43-22-18-41(19-23-43)36(3)46)28-10-8-9-11-29-50(27-7-5-2)33-38-15-13-17-40(31-38)35-52-44-24-20-42(21-25-44)45(47)48/h12-25,30-31H,3-11,26-29,32-35,46H2,1-2H3,(H3,47,48).
What are the key properties of 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide?
4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 704.02 g/mol, XLogP of 9.52, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-[[3-[[4-(1-aminoethenyl)phenoxy]methyl]phenyl]methyl-butylamino]hexyl-butylamino]methyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 142064114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).