1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C20H24ClN3O2 — CID 111100048

IUPAC1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2(c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C20H24ClN3O2/c1-25-17-8-3-14(11-18(17)26-2)12-23-19(22)24-13-20(9-10-20)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3,(H3,22,23,24)
InChIKeySIRQYLWVTYZUDQ-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.49
Rot. Bonds7

About 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111100048) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111100048
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC2(c3ccc(Cl)cc3)CC2)cc1OC
InChIInChI=1S/C20H24ClN3O2/c1-25-17-8-3-14(11-18(17)26-2)12-23-19(22)24-13-20(9-10-20)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3,(H3,22,23,24)
InChIKeySIRQYLWVTYZUDQ-UHFFFAOYSA-N
XLogP3.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 110935484
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]oxane-4-carboxamide
CID 111069170

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111100048) is 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC2(c3ccc(Cl)cc3)CC2)cc1OC.
What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is SIRQYLWVTYZUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-25-17-8-3-14(11-18(17)26-2)12-23-19(22)24-13-20(9-10-20)15-4-6-16(21)7-5-15/h3-8,11H,9-10,12-13H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 373.88 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).