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

C18H22N4O2 — CID 111938597

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccc(C)cc1C
InChIInChI=1S/C18H22N4O2/c1-13-7-8-16(14(2)9-13)12-21-18(19-3)20-11-15-5-4-6-17(10-15)22(23)24/h4-10H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyNOLYBIKDQOLPAR-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.08
Rot. Bonds5

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111938597) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111938597
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccc(C)cc1C
InChIInChI=1S/C18H22N4O2/c1-13-7-8-16(14(2)9-13)12-21-18(19-3)20-11-15-5-4-6-17(10-15)22(23)24/h4-10H,11-12H2,1-3H3,(H2,19,20,21)
InChIKeyNOLYBIKDQOLPAR-UHFFFAOYSA-N
XLogP3.08
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111277283
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
2-methyl-1-[(3-nitrophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850539
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111938597) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCc1cccc([N+](=O)[O-])c1)NCc1ccc(C)cc1C.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is NOLYBIKDQOLPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-7-8-16(14(2)9-13)12-21-18(19-3)20-11-15-5-4-6-17(10-15)22(23)24/h4-10H,11-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111938597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).