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

C23H31N3O3 — CID 111855966

IUPAC2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3/c1-24-22(26-16-23(13-14-23)18-8-6-5-7-9-18)25-15-12-17-10-11-19(27-2)21(29-4)20(17)28-3/h5-11H,12-16H2,1-4H3,(H2,24,25,26)
InChIKeyMDABILMURBUMDY-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.15
Rot. Bonds9

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

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111855966) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111855966
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2ccccc2)CC1
InChIInChI=1S/C23H31N3O3/c1-24-22(26-16-23(13-14-23)18-8-6-5-7-9-18)25-15-12-17-10-11-19(27-2)21(29-4)20(17)28-3/h5-11H,12-16H2,1-4H3,(H2,24,25,26)
InChIKeyMDABILMURBUMDY-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.15
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

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111639934
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 109469297
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111882700
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111373282
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
2-methyl-1-(3-methylbutyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110977133
2-methyl-1-(2-methylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111180367
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111192179
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111265216
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111196482
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111610257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111855966) is 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is MDABILMURBUMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-24-22(26-16-23(13-14-23)18-8-6-5-7-9-18)25-15-12-17-10-11-19(27-2)21(29-4)20(17)28-3/h5-11H,12-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111855966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).