2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine

C17H20ClN3O — CID 111806754

IUPAC2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cl)cc2OC)c1
InChIInChI=1S/C17H20ClN3O/c1-3-12-5-4-6-15(9-12)21-17(19)20-11-13-7-8-14(18)10-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21)
InChIKeyHARFXMPGRCZNFU-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.84
Rot. Bonds5

About 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine

2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111806754) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
PubChem CID111806754
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Cl)cc2OC)c1
InChIInChI=1S/C17H20ClN3O/c1-3-12-5-4-6-15(9-12)21-17(19)20-11-13-7-8-14(18)10-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21)
InChIKeyHARFXMPGRCZNFU-UHFFFAOYSA-N
XLogP3.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-ethylphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111099962
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-ethylphenyl)-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111813301
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111026478
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477
2-[(2,4-dichlorophenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111024815
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111034476
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111806766
1-(3-ethylphenyl)-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111097654
2-[(2-ethoxy-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine
CID 111050738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine (CID 111806754) is 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(Cl)cc2OC)c1.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is HARFXMPGRCZNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-3-12-5-4-6-15(9-12)21-17(19)20-11-13-7-8-14(18)10-16(13)22-2/h4-10H,3,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine?
2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 317.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111806754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).