2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide

C22H30N8O2 — CID 176706831

IUPAC2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide
SMILES[H]/N=C(\N)CC(/C(N)=N/[H])c1ccc(OCCOc2ccc(C(C/C(N)=N/[H])/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H30N8O2/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H3,23,24)(H3,25,26)(H3,27,28)(H3,29,30)
InChIKeyYCYKRAZDCDYDHR-UHFFFAOYSA-N
MW438.54 g/mol
LogP1.84
Rot. Bonds13

About 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide

2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide (PubChem CID 176706831) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide.

Molecular Properties

Compound Name2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide
PubChem CID176706831
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide
SMILES[H]/N=C(\N)CC(/C(N)=N/[H])c1ccc(OCCOc2ccc(C(C/C(N)=N/[H])/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H30N8O2/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H3,23,24)(H3,25,26)(H3,27,28)(H3,29,30)
InChIKeyYCYKRAZDCDYDHR-UHFFFAOYSA-N
XLogP1.84
TPSA217.94 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 51.84
H-Bond Donors ≤ 58
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

3-(4-propoxyphenoxy)pentanimidamide
CID 43368840
3-hydroxy-4-phenoxybutanimidamide
CID 83814373
4-amino-4-imino-2-phenylbutanoic acid
CID 139654605
2-methyl-3-(4-propoxyphenoxy)propanimidamide
CID 43175340
2-(2-phenoxyethoxy)ethanimidamide
CID 24689502
4-(4-ethoxyphenoxy)butanimidamide
CID 24707603
3-[4-[4-[4-(3-amino-3-iminopropyl)phenoxy]butoxy]phenyl]propanimidamide
CID 67069769
2-[4-[2-(2-methylpropoxy)ethoxy]phenyl]ethanimidamide
CID 106453253
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
3-(4-benzylphenoxy)propanimidamide
CID 62274046
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide?
The IUPAC name of 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide (CID 176706831) is 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide.
What is the SMILES notation for 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide?
The canonical SMILES for 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide is [H]/N=C(\N)CC(/C(N)=N/[H])c1ccc(OCCOc2ccc(C(C/C(N)=N/[H])/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide?
The InChIKey is YCYKRAZDCDYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H3,23,24)(H3,25,26)(H3,27,28)(H3,29,30).
What are the key properties of 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide?
2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide has a molecular weight of 438.54 g/mol, XLogP of 1.84, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(1,4-diamino-1,4-diiminobutan-2-yl)phenoxy]ethoxy]phenyl]butanediimidamide is sourced from PubChem (CID 176706831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).