2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine

C46H58N12O4 — CID 118715677

IUPAC2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine
SMILESNC(N)=NCCc1ccc(OCc2cc(COc3ccc(CCN=C(N)N)cc3)c(COc3ccc(CCN=C(N)N)cc3)cc2COc2ccc(CCN=C(N)N)cc2)cc1
InChIInChI=1S/C46H58N12O4/c47-43(48)55-21-17-31-1-9-39(10-2-31)59-27-35-25-37(29-61-41-13-5-33(6-14-41)19-23-57-45(51)52)38(30-62-42-15-7-34(8-16-42)20-24-58-46(53)54)26-36(35)28-60-40-11-3-32(4-12-40)18-22-56-44(49)50/h1-16,25-26H,17-24,27-30H2,(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyJMFQLDQAJGFEDR-UHFFFAOYSA-N
MW843.05 g/mol
LogP3.27
Rot. Bonds24

About 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine

2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine (PubChem CID 118715677) has the molecular formula C46H58N12O4 and a molecular weight of 843.05 g/mol. Its IUPAC name is 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine
PubChem CID118715677
Molecular FormulaC46H58N12O4
Molecular Weight843.05 g/mol
Exact Mass842.47
IUPAC Name2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine
SMILESNC(N)=NCCc1ccc(OCc2cc(COc3ccc(CCN=C(N)N)cc3)c(COc3ccc(CCN=C(N)N)cc3)cc2COc2ccc(CCN=C(N)N)cc2)cc1
InChIInChI=1S/C46H58N12O4/c47-43(48)55-21-17-31-1-9-39(10-2-31)59-27-35-25-37(29-61-41-13-5-33(6-14-41)19-23-57-45(51)52)38(30-62-42-15-7-34(8-16-42)20-24-58-46(53)54)26-36(35)28-60-40-11-3-32(4-12-40)18-22-56-44(49)50/h1-16,25-26H,17-24,27-30H2,(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58)
InChIKeyJMFQLDQAJGFEDR-UHFFFAOYSA-N
XLogP3.27
TPSA294.52 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.05
LogP ≤ 53.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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

2-[2-[4-[[3-[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine;2,2,2-trifluoroacetic acid
CID 118715671
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
2-[4-(3-phenylmethoxyphenyl)butyl]guanidine
CID 158768740
2-[2-(4-propan-2-ylphenyl)ethyl]guanidine;hydrochloride
CID 141469459
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148
2-[2-[(4-butylphenoxy)methyl]phenyl]ethanamine
CID 115493361
2-[4-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 16775885
4-[[4-(2-aminoethyl)phenoxy]methyl]-3-fluorobenzamide
CID 65362266
1-(2-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072146
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-[2-(4-phenylphenoxy)ethyl]guanidine
CID 95464158

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine?
The IUPAC name of 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine (CID 118715677) is 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine?
The canonical SMILES for 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine is NC(N)=NCCc1ccc(OCc2cc(COc3ccc(CCN=C(N)N)cc3)c(COc3ccc(CCN=C(N)N)cc3)cc2COc2ccc(CCN=C(N)N)cc2)cc1.
What is the InChIKey of 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine?
The InChIKey is JMFQLDQAJGFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N12O4/c47-43(48)55-21-17-31-1-9-39(10-2-31)59-27-35-25-37(29-61-41-13-5-33(6-14-41)19-23-57-45(51)52)38(30-62-42-15-7-34(8-16-42)20-24-58-46(53)54)26-36(35)28-60-40-11-3-32(4-12-40)18-22-56-44(49)50/h1-16,25-26H,17-24,27-30H2,(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58).
What are the key properties of 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine?
2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine has a molecular weight of 843.05 g/mol, XLogP of 3.27, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2,4,5-tris[[4-[2-(diaminomethylideneamino)ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]ethyl]guanidine is sourced from PubChem (CID 118715677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).