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

C18H22N4O3 — CID 111277595

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O3/c1-14-3-9-17(10-4-14)25-12-11-20-18(19-2)21-13-15-5-7-16(8-6-15)22(23)24/h3-10H,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyLQBRPDYFXAPOKL-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.65
Rot. Bonds7

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111277595) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID111277595
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N4O3/c1-14-3-9-17(10-4-14)25-12-11-20-18(19-2)21-13-15-5-7-16(8-6-15)22(23)24/h3-10H,11-13H2,1-2H3,(H2,19,20,21)
InChIKeyLQBRPDYFXAPOKL-UHFFFAOYSA-N
XLogP2.65
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.65
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-[(3-nitrophenyl)methyl]guanidine
CID 111277283
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-(3-butoxypropyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111240543
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111277431
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylphenoxy)butyl]guanidine;hydroiodide
CID 111182561
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111391832
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111277062
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine (CID 111277595) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is LQBRPDYFXAPOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-14-3-9-17(10-4-14)25-12-11-20-18(19-2)21-13-15-5-7-16(8-6-15)22(23)24/h3-10H,11-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 342.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).