1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C21H33FN4 — CID 111638738

IUPAC1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC2(c3cccc(F)c3)CC2)NCC)C1
InChIInChI=1S/C21H33FN4/c1-3-11-26-12-8-17(15-26)14-24-20(23-4-2)25-16-21(9-10-21)18-6-5-7-19(22)13-18/h5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyNWQKFOWIVAICED-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.14
Rot. Bonds8

About 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111638738) has the molecular formula C21H33FN4 and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111638738
Molecular FormulaC21H33FN4
Molecular Weight360.52 g/mol
Exact Mass360.27
IUPAC Name1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N/CC2(c3cccc(F)c3)CC2)NCC)C1
InChIInChI=1S/C21H33FN4/c1-3-11-26-12-8-17(15-26)14-24-20(23-4-2)25-16-21(9-10-21)18-6-5-7-19(22)13-18/h5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H2,23,24,25)
InChIKeyNWQKFOWIVAICED-UHFFFAOYSA-N
XLogP3.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111625037
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111869798
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111877243
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111638864
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111639070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 111638738) is 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is CCCN1CCC(CN/C(=N/CC2(c3cccc(F)c3)CC2)NCC)C1.
What is the InChIKey of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is NWQKFOWIVAICED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4/c1-3-11-26-12-8-17(15-26)14-24-20(23-4-2)25-16-21(9-10-21)18-6-5-7-19(22)13-18/h5-7,13,17H,3-4,8-12,14-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 360.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111638738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).