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

C21H28N4O4 — CID 111241741

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-5-22-21(23-15-17-7-6-8-18(13-17)25(26)27)24(2)12-11-16-9-10-19(28-3)20(14-16)29-4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,22,23)
InChIKeyKJBXRYBEILIFAM-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.25
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111241741) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
PubChem CID111241741
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N(C)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N4O4/c1-5-22-21(23-15-17-7-6-8-18(13-17)25(26)27)24(2)12-11-16-9-10-19(28-3)20(14-16)29-4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,22,23)
InChIKeyKJBXRYBEILIFAM-UHFFFAOYSA-N
XLogP3.25
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-1-methylguanidine
CID 111241441
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111241462
3-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111241031
4-[[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111241555
N-benzyl-2-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]acetamide
CID 111241599
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)-1-methylguanidine
CID 111241001
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111241855
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111241733
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-1-methylguanidine
CID 111241693
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-1-methylguanidine
CID 111241321
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111241421
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111241420

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine (CID 111241741) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc([N+](=O)[O-])c1)N(C)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is KJBXRYBEILIFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-5-22-21(23-15-17-7-6-8-18(13-17)25(26)27)24(2)12-11-16-9-10-19(28-3)20(14-16)29-4/h6-10,13-14H,5,11-12,15H2,1-4H3,(H,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 400.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111241741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).