2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine

C22H26N6O3 — CID 3007929

IUPAC2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine
SMILESCCOc1cc(-c2ccc(-c3ccc(N=C(N)N)c(OCC)c3)o2)ccc1N=C(N)N
InChIInChI=1S/C22H26N6O3/c1-3-29-19-11-13(5-7-15(19)27-21(23)24)17-9-10-18(31-17)14-6-8-16(28-22(25)26)20(12-14)30-4-2/h5-12H,3-4H2,1-2H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyQLTGQIVKMJYMOH-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.22
Rot. Bonds8

About 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine

2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine (PubChem CID 3007929) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine.

Molecular Properties

Compound Name2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine
PubChem CID3007929
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine
SMILESCCOc1cc(-c2ccc(-c3ccc(N=C(N)N)c(OCC)c3)o2)ccc1N=C(N)N
InChIInChI=1S/C22H26N6O3/c1-3-29-19-11-13(5-7-15(19)27-21(23)24)17-9-10-18(31-17)14-6-8-16(28-22(25)26)20(12-14)30-4-2/h5-12H,3-4H2,1-2H3,(H4,23,24,27)(H4,25,26,28)
InChIKeyQLTGQIVKMJYMOH-UHFFFAOYSA-N
XLogP3.22
TPSA160.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine?
The IUPAC name of 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine (CID 3007929) is 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine.
What is the SMILES notation for 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine?
The canonical SMILES for 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine is CCOc1cc(-c2ccc(-c3ccc(N=C(N)N)c(OCC)c3)o2)ccc1N=C(N)N.
What is the InChIKey of 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine?
The InChIKey is QLTGQIVKMJYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-3-29-19-11-13(5-7-15(19)27-21(23)24)17-9-10-18(31-17)14-6-8-16(28-22(25)26)20(12-14)30-4-2/h5-12H,3-4H2,1-2H3,(H4,23,24,27)(H4,25,26,28).
What are the key properties of 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine?
2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine has a molecular weight of 422.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(diaminomethylideneamino)-3-ethoxyphenyl]furan-2-yl]-2-ethoxyphenyl]guanidine is sourced from PubChem (CID 3007929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).