1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

C18H22ClN3 — CID 110949000

IUPAC1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NC(C)c1ccccc1
InChIInChI=1S/C18H22ClN3/c1-14(16-6-4-3-5-7-16)22-18(20-2)21-13-12-15-8-10-17(19)11-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyKLAUHVHYMCOMCW-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.81
Rot. Bonds5

About 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine

1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (PubChem CID 110949000) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
PubChem CID110949000
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
SMILESC/N=C(/NCCc1ccc(Cl)cc1)NC(C)c1ccccc1
InChIInChI=1S/C18H22ClN3/c1-14(16-6-4-3-5-7-16)22-18(20-2)21-13-12-15-8-10-17(19)11-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyKLAUHVHYMCOMCW-UHFFFAOYSA-N
XLogP3.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110950188
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110949286
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
2-methyl-1-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
1-[2-(4-chlorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110914009
2-methyl-1-(1-phenylethyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110950057
1-hexyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948974
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine (CID 110949000) is 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is C/N=C(/NCCc1ccc(Cl)cc1)NC(C)c1ccccc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
The InChIKey is KLAUHVHYMCOMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-14(16-6-4-3-5-7-16)22-18(20-2)21-13-12-15-8-10-17(19)11-9-15/h3-11,14H,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine has a molecular weight of 315.85 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).