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

C18H22ClN3O2 — CID 111174187

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccccc1Cl
InChIInChI=1S/C18H22ClN3O2/c1-3-20-18(22-12-14-6-4-5-7-15(14)19)21-11-13-8-9-17(24-2)16(23)10-13/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyFGNANHOFPDDFDH-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.31
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 111174187) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
PubChem CID111174187
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccccc1Cl
InChIInChI=1S/C18H22ClN3O2/c1-3-20-18(22-12-14-6-4-5-7-15(14)19)21-11-13-8-9-17(24-2)16(23)10-13/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyFGNANHOFPDDFDH-UHFFFAOYSA-N
XLogP3.31
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111174185
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111232439
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111174184
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792915
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
1-[(2-chlorophenyl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine
CID 111175003
1-[(2-chlorophenyl)methyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111174372

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (CID 111174187) is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
The InChIKey is FGNANHOFPDDFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-3-20-18(22-12-14-6-4-5-7-15(14)19)21-11-13-8-9-17(24-2)16(23)10-13/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 347.85 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111174187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).