1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine

C21H22N4O3 — CID 111491220

IUPAC1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCCc2ccccc2)NCc2ccco2)cc1
InChIInChI=1S/C21H22N4O3/c26-25(27)19-10-8-18(9-11-19)15-23-21(24-16-20-7-4-14-28-20)22-13-12-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H2,22,23,24)
InChIKeyOGSQJUJMBRDDLN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.67
Rot. Bonds8

About 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine

1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine (PubChem CID 111491220) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
PubChem CID111491220
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCCc2ccccc2)NCc2ccco2)cc1
InChIInChI=1S/C21H22N4O3/c26-25(27)19-10-8-18(9-11-19)15-23-21(24-16-20-7-4-14-28-20)22-13-12-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H2,22,23,24)
InChIKeyOGSQJUJMBRDDLN-UHFFFAOYSA-N
XLogP3.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924467
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541771
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199945
2-[[(furan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111491226
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-(4-hydroxycyclohexyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111540714
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)guanidine;hydroiodide
CID 110052755
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine (CID 111491220) is 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine is O=[N+]([O-])c1ccc(C/N=C(\NCCc2ccccc2)NCc2ccco2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine?
The InChIKey is OGSQJUJMBRDDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-25(27)19-10-8-18(9-11-19)15-23-21(24-16-20-7-4-14-28-20)22-13-12-17-5-2-1-3-6-17/h1-11,14H,12-13,15-16H2,(H2,22,23,24).
What are the key properties of 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine?
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine has a molecular weight of 378.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111491220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).