2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

C18H20N6O4 — CID 162889100

IUPAC2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
SMILESNC(N)=N/C=C/c1ccc2c(c1)OC(c1ccc(O)c(O)c1)[C@H](N=C(N)N)O2
InChIInChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15?,16-/m1/s1
InChIKeyMCLIKJGPKULDHY-MJILUMFLSA-N
MW384.40 g/mol
LogP0.45
Rot. Bonds4

About 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine

2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine (PubChem CID 162889100) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine.

Molecular Properties

Compound Name2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
PubChem CID162889100
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
SMILESNC(N)=N/C=C/c1ccc2c(c1)OC(c1ccc(O)c(O)c1)[C@H](N=C(N)N)O2
InChIInChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15?,16-/m1/s1
InChIKeyMCLIKJGPKULDHY-MJILUMFLSA-N
XLogP0.45
TPSA187.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.40
LogP ≤ 50.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine?
The IUPAC name of 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine (CID 162889100) is 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine.
What is the SMILES notation for 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine?
The canonical SMILES for 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine is NC(N)=N/C=C/c1ccc2c(c1)OC(c1ccc(O)c(O)c1)[C@H](N=C(N)N)O2.
What is the InChIKey of 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine?
The InChIKey is MCLIKJGPKULDHY-MJILUMFLSA-N. The full InChI is InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15?,16-/m1/s1.
What are the key properties of 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine?
2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine has a molecular weight of 384.40 g/mol, XLogP of 0.45, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(2R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine is sourced from PubChem (CID 162889100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).