2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine

C18H23N5O2 — CID 111852290

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1cccc(C)c1
InChIInChI=1S/C18H23N5O2/c1-14-6-5-7-15(12-14)13-22-18(19-2)21-11-10-20-16-8-3-4-9-17(16)23(24)25/h3-9,12,20H,10-11,13H2,1-2H3,(H2,19,21,22)
InChIKeyVQEFSQQXUJUUHH-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.68
Rot. Bonds7

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (PubChem CID 111852290) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
PubChem CID111852290
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
SMILESC/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1cccc(C)c1
InChIInChI=1S/C18H23N5O2/c1-14-6-5-7-15(12-14)13-22-18(19-2)21-11-10-20-16-8-3-4-9-17(16)23(24)25/h3-9,12,20H,10-11,13H2,1-2H3,(H2,19,21,22)
InChIKeyVQEFSQQXUJUUHH-UHFFFAOYSA-N
XLogP2.68
TPSA91.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
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

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111902081
N-methyl-3-[2-[[N'-methyl-N-[2-(2-nitroanilino)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111633128
1-cyclopropyl-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110934315
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111279390
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-(4-ethoxybutyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111850652
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111379646
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111716890

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine (CID 111852290) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is C/N=C(/NCCNc1ccccc1[N+](=O)[O-])NCc1cccc(C)c1.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
The InChIKey is VQEFSQQXUJUUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-14-6-5-7-15(12-14)13-22-18(19-2)21-11-10-20-16-8-3-4-9-17(16)23(24)25/h3-9,12,20H,10-11,13H2,1-2H3,(H2,19,21,22).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine has a molecular weight of 341.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111852290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).