1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C23H30FN3O3 — CID 111378017

IUPAC1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O3/c1-5-25-22(27-15-23(10-11-23)17-6-8-18(24)9-7-17)26-14-16-12-19(28-2)21(30-4)20(13-16)29-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyGBLJDJYEGYAVFV-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.64
Rot. Bonds9

About 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111378017) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111378017
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O3/c1-5-25-22(27-15-23(10-11-23)17-6-8-18(24)9-7-17)26-14-16-12-19(28-2)21(30-4)20(13-16)29-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H2,25,26,27)
InChIKeyGBLJDJYEGYAVFV-UHFFFAOYSA-N
XLogP3.64
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.64
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-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377022
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111203066
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377467
2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111376542
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377466
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3,4,5-trimethoxybenzamide
CID 42265991

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111378017) is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GBLJDJYEGYAVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-5-25-22(27-15-23(10-11-23)17-6-8-18(24)9-7-17)26-14-16-12-19(28-2)21(30-4)20(13-16)29-3/h6-9,12-13H,5,10-11,14-15H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 415.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111378017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).