1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

C17H20ClIN4O2 — CID 111319819

IUPAC1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H19ClN4O2.HI/c1-12(14-6-8-15(18)9-7-14)21-17(19-2)20-11-13-4-3-5-16(10-13)22(23)24;/h3-10,12H,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyYNKPGMPRLUJPFC-UHFFFAOYSA-N
MW474.73 g/mol
LogP4.29
Rot. Bonds5

About 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide

1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111319819) has the molecular formula C17H20ClIN4O2 and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111319819
Molecular FormulaC17H20ClIN4O2
Molecular Weight474.73 g/mol
Exact Mass474.03
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(Cl)cc1.I
InChIInChI=1S/C17H19ClN4O2.HI/c1-12(14-6-8-15(18)9-7-14)21-17(19-2)20-11-13-4-3-5-16(10-13)22(23)24;/h3-10,12H,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyYNKPGMPRLUJPFC-UHFFFAOYSA-N
XLogP4.29
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 54.29
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': 'iodine', '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-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
2-methyl-1-[(3-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981698
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111641750
1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111319782
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
1-[1-(4-chlorophenyl)ethyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111319831
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111319819) is 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NC(C)c1ccc(Cl)cc1.I.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is YNKPGMPRLUJPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2.HI/c1-12(14-6-8-15(18)9-7-14)21-17(19-2)20-11-13-4-3-5-16(10-13)22(23)24;/h3-10,12H,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.73 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111319819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).