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

C21H22N4O4 — CID 111541514

IUPAC1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCc2ccco2)c1
InChIInChI=1S/C21H22N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2-12H,13-15H2,1H3,(H2,22,23,24)
InChIKeyUOGLIEZVJCCQHE-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.63
Rot. Bonds8

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

1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111541514) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111541514
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESCOc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCc2ccco2)c1
InChIInChI=1S/C21H22N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2-12H,13-15H2,1H3,(H2,22,23,24)
InChIKeyUOGLIEZVJCCQHE-UHFFFAOYSA-N
XLogP3.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)methyl]-1-(3-methoxypropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111769994
2-[(3-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541512
1-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 111181803
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]-N-(furan-2-ylmethyl)benzamide;hydroiodide
CID 111181802
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
N-[4-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111249878
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
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-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine (CID 111541514) is 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine is COc1cccc(C/N=C(/NCc2ccc([N+](=O)[O-])cc2)NCc2ccco2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is UOGLIEZVJCCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-19-5-2-4-17(12-19)14-23-21(24-15-20-6-3-11-29-20)22-13-16-7-9-18(10-8-16)25(26)27/h2-12H,13-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine?
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 394.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111541514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).