2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine

C22H26N6O3 — CID 71378538

IUPAC2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine
SMILESN/C(=N\CCO)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/CCO)cc3)o2)cc1
InChIInChI=1S/C22H26N6O3/c23-21(25-11-13-29)27-17-5-1-15(2-6-17)19-9-10-20(31-19)16-3-7-18(8-4-16)28-22(24)26-12-14-30/h1-10,29-30H,11-14H2,(H3,23,25,27)(H3,24,26,28)
InChIKeyKCFABPMEGGNSFB-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.05
Rot. Bonds8

About 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine

2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine (PubChem CID 71378538) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine
PubChem CID71378538
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine
SMILESN/C(=N\CCO)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/CCO)cc3)o2)cc1
InChIInChI=1S/C22H26N6O3/c23-21(25-11-13-29)27-17-5-1-15(2-6-17)19-9-10-20(31-19)16-3-7-18(8-4-16)28-22(24)26-12-14-30/h1-10,29-30H,11-14H2,(H3,23,25,27)(H3,24,26,28)
InChIKeyKCFABPMEGGNSFB-UHFFFAOYSA-N
XLogP2.05
TPSA154.42 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 52.05
H-Bond Donors ≤ 56
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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Related Compounds

2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728
1-[4-(ethylamino)phenyl]-2-(2-hydroxyethyl)guanidine
CID 90644718
1-[4-(ethylamino)phenyl]-2-(2-hydroxyethyl)guanidine;hydrochloride
CID 90644717
1-(4-ethoxyphenyl)-2-(2-hydroxyethyl)guanidine
CID 90644712
1-(4-butan-2-ylphenyl)-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023000
1-(4-iodophenyl)-2-propylguanidine
CID 62380143
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
1-phenyl-2-(2-sulfanylethyl)guanidine
CID 27742
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-phenyl-2-(2-sulfanylethyl)guanidine;hydrochloride
CID 138398183
3-[[amino-(4-methylanilino)methylidene]amino]-N,N-dimethylpropanamide
CID 111068206

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine?
The IUPAC name of 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine (CID 71378538) is 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine?
The canonical SMILES for 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine is N/C(=N\CCO)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/CCO)cc3)o2)cc1.
What is the InChIKey of 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine?
The InChIKey is KCFABPMEGGNSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c23-21(25-11-13-29)27-17-5-1-15(2-6-17)19-9-10-20(31-19)16-3-7-18(8-4-16)28-22(24)26-12-14-30/h1-10,29-30H,11-14H2,(H3,23,25,27)(H3,24,26,28).
What are the key properties of 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine?
2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine has a molecular weight of 422.49 g/mol, XLogP of 2.05, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-1-[4-[5-[4-[[N'-(2-hydroxyethyl)carbamimidoyl]amino]phenyl]furan-2-yl]phenyl]guanidine is sourced from PubChem (CID 71378538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).