1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine

C18H22ClN3 — CID 57132345

IUPAC1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine
SMILESCCc1cccc(C/N=C(\N)Nc2ccc(CCCl)cc2)c1
InChIInChI=1S/C18H22ClN3/c1-2-14-4-3-5-16(12-14)13-21-18(20)22-17-8-6-15(7-9-17)10-11-19/h3-9,12H,2,10-11,13H2,1H3,(H3,20,21,22)
InChIKeyJUXZJJLZZNBAQE-UHFFFAOYSA-N
MW315.85 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine

1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine (PubChem CID 57132345) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine
PubChem CID57132345
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine
SMILESCCc1cccc(C/N=C(\N)Nc2ccc(CCCl)cc2)c1
InChIInChI=1S/C18H22ClN3/c1-2-14-4-3-5-16(12-14)13-21-18(20)22-17-8-6-15(7-9-17)10-11-19/h3-9,12H,2,10-11,13H2,1H3,(H3,20,21,22)
InChIKeyJUXZJJLZZNBAQE-UHFFFAOYSA-N
XLogP3.96
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024216
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine
CID 111071234
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111051075
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111051065
2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111071233
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine?
The IUPAC name of 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine (CID 57132345) is 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine?
The canonical SMILES for 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine is CCc1cccc(C/N=C(\N)Nc2ccc(CCCl)cc2)c1.
What is the InChIKey of 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine?
The InChIKey is JUXZJJLZZNBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-2-14-4-3-5-16(12-14)13-21-18(20)22-17-8-6-15(7-9-17)10-11-19/h3-9,12H,2,10-11,13H2,1H3,(H3,20,21,22).
What are the key properties of 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine?
1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine has a molecular weight of 315.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroethyl)phenyl]-2-[(3-ethylphenyl)methyl]guanidine is sourced from PubChem (CID 57132345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).