1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

C12H18N4O3 — CID 110941216

IUPAC1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCOC)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O3/c1-13-12(14-7-8-19-2)15-9-10-3-5-11(6-4-10)16(17)18/h3-6H,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyCFSSGOZEICEPKL-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds6

About 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine

1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 110941216) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID110941216
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCOC)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N4O3/c1-13-12(14-7-8-19-2)15-9-10-3-5-11(6-4-10)16(17)18/h3-6H,7-9H2,1-2H3,(H2,13,14,15)
InChIKeyCFSSGOZEICEPKL-UHFFFAOYSA-N
XLogP0.91
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1,3-bis(2-methoxyethyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111491810
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751730
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248564
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
1-(2-methoxyethyl)-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111491555
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine (CID 110941216) is 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(\NCCOC)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is CFSSGOZEICEPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-13-12(14-7-8-19-2)15-9-10-3-5-11(6-4-10)16(17)18/h3-6H,7-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine?
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 266.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 110941216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).