2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine

C18H22N4O2 — CID 111199548

IUPAC2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O2/c1-19-18(20-13-7-10-15-8-3-2-4-9-15)21-14-16-11-5-6-12-17(16)22(23)24/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H2,19,20,21)
InChIKeyCMURFIUCIIFGQI-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.89
Rot. Bonds7

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

2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine (PubChem CID 111199548) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
PubChem CID111199548
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
SMILESC/N=C(\NCCCc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O2/c1-19-18(20-13-7-10-15-8-3-2-4-9-15)21-14-16-11-5-6-12-17(16)22(23)24/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H2,19,20,21)
InChIKeyCMURFIUCIIFGQI-UHFFFAOYSA-N
XLogP2.89
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 110975271
2-methyl-1-[(2-nitrophenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227368
1-(3-ethoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111223882
1-(4-ethoxybutyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111943881
1-(3-butoxypropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111240039
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-(3-cyclopentylpropyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111946377
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(2-ethoxyethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111894559
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111232535
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
2-methyl-1-[(2-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine (CID 111199548) is 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine is C/N=C(\NCCCc1ccccc1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine?
The InChIKey is CMURFIUCIIFGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-19-18(20-13-7-10-15-8-3-2-4-9-15)21-14-16-11-5-6-12-17(16)22(23)24/h2-6,8-9,11-12H,7,10,13-14H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine?
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine has a molecular weight of 326.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine is sourced from PubChem (CID 111199548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).