1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

C16H20ClIN4 — CID 110950095

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(C)c1ccccc1.I
InChIInChI=1S/C16H19ClN4.HI/c1-12(14-6-4-3-5-7-14)21-16(18-2)20-11-13-8-9-15(17)19-10-13;/h3-10,12H,11H2,1-2H3,(H2,18,20,21);1H
InChIKeyNUVBTJUJCUHKGW-UHFFFAOYSA-N
MW430.72 g/mol
LogP3.78
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110950095) has the molecular formula C16H20ClIN4 and a molecular weight of 430.72 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110950095
Molecular FormulaC16H20ClIN4
Molecular Weight430.72 g/mol
Exact Mass430.04
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(C)c1ccccc1.I
InChIInChI=1S/C16H19ClN4.HI/c1-12(14-6-4-3-5-7-14)21-16(18-2)20-11-13-8-9-15(17)19-10-13;/h3-10,12H,11H2,1-2H3,(H2,18,20,21);1H
InChIKeyNUVBTJUJCUHKGW-UHFFFAOYSA-N
XLogP3.78
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
1-[(4-fluorophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949028
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173529
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947930
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492533
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949000
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111492534
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948075
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949845

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110950095) is 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(Cl)nc1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is NUVBTJUJCUHKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4.HI/c1-12(14-6-4-3-5-7-14)21-16(18-2)20-11-13-8-9-15(17)19-10-13;/h3-10,12H,11H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 430.72 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110950095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).