1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine

C20H26N4O4 — CID 111378398

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C20H26N4O4/c1-5-21-20(22-13-15-6-8-16(9-7-15)24(25)26)23-14(2)18-12-17(27-3)10-11-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23)
InChIKeyNGDCNNAYTPTWGE-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.43
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111378398) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111378398
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC
InChIInChI=1S/C20H26N4O4/c1-5-21-20(22-13-15-6-8-16(9-7-15)24(25)26)23-14(2)18-12-17(27-3)10-11-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23)
InChIKeyNGDCNNAYTPTWGE-UHFFFAOYSA-N
XLogP3.43
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.43
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

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 110021246
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-ethoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111378333
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111657033
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111382526
1-ethyl-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111124949
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111378342
2-[[N-[1-(2,5-dimethoxyphenyl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110038306
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111518347
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111378341
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386334
1-ethyl-3-[1-(2-methylphenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111322062

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine (CID 111378398) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NC(C)c1cc(OC)ccc1OC.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is NGDCNNAYTPTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-5-21-20(22-13-15-6-8-16(9-7-15)24(25)26)23-14(2)18-12-17(27-3)10-11-19(18)28-4/h6-12,14H,5,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 386.45 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111378398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).