1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

C17H27FN4 — CID 111232457

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C17H27FN4/c1-3-16(22-10-4-5-11-22)13-21-17(19-2)20-12-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyJIRBFTBMGLETCG-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.37
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111232457) has the molecular formula C17H27FN4 and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111232457
Molecular FormulaC17H27FN4
Molecular Weight306.43 g/mol
Exact Mass306.22
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCC(CN/C(=N\C)NCc1ccc(F)cc1)N1CCCC1
InChIInChI=1S/C17H27FN4/c1-3-16(22-10-4-5-11-22)13-21-17(19-2)20-12-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyJIRBFTBMGLETCG-UHFFFAOYSA-N
XLogP2.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.37
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-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940982
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
N,N-dimethyl-4-[[[N'-methyl-N-(4-methyl-2-pyrrolidin-1-ylpentyl)carbamimidoyl]amino]methyl]benzamide
CID 111873537
1-butyl-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111149908
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111555268
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111291855
2-methyl-1-(2-pyrrolidin-1-ylbutyl)-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704294
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111411972

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111232457) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is CCC(CN/C(=N\C)NCc1ccc(F)cc1)N1CCCC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is JIRBFTBMGLETCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4/c1-3-16(22-10-4-5-11-22)13-21-17(19-2)20-12-14-6-8-15(18)9-7-14/h6-9,16H,3-5,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 306.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111232457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).