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

C23H30ClN3O3 — CID 111639934

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3/c1-25-22(27-15-23(11-12-23)17-6-5-7-18(24)14-17)26-13-10-16-8-9-19(28-2)21(30-4)20(16)29-3/h5-9,14H,10-13,15H2,1-4H3,(H2,25,26,27)
InChIKeyNILVFEJTXVPCRT-UHFFFAOYSA-N
MW431.96 g/mol
LogP3.81
Rot. Bonds9

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

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111639934) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111639934
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN3O3/c1-25-22(27-15-23(11-12-23)17-6-5-7-18(24)14-17)26-13-10-16-8-9-19(28-2)21(30-4)20(16)29-3/h5-9,14H,10-13,15H2,1-4H3,(H2,25,26,27)
InChIKeyNILVFEJTXVPCRT-UHFFFAOYSA-N
XLogP3.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111855966
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111176882
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 109469297
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111639934) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is NILVFEJTXVPCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-25-22(27-15-23(11-12-23)17-6-5-7-18(24)14-17)26-13-10-16-8-9-19(28-2)21(30-4)20(16)29-3/h5-9,14H,10-13,15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 431.96 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111639934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).