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

C19H32FIN4 — CID 111286184

IUPAC3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H31FN4.HI/c1-3-21-19(22-11-4-5-12-24-13-6-7-14-24)23(2)16-17-9-8-10-18(20)15-17;/h8-10,15H,3-7,11-14,16H2,1-2H3,(H,21,22);1H
InChIKeyNAHFFWJACRRHKF-UHFFFAOYSA-N
MW462.40 g/mol
LogP3.72
Rot. Bonds8

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111286184) has the molecular formula C19H32FIN4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111286184
Molecular FormulaC19H32FIN4
Molecular Weight462.40 g/mol
Exact Mass462.17
IUPAC Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C19H31FN4.HI/c1-3-21-19(22-11-4-5-12-24-13-6-7-14-24)23(2)16-17-9-8-10-18(20)15-17;/h8-10,15H,3-7,11-14,16H2,1-2H3,(H,21,22);1H
InChIKeyNAHFFWJACRRHKF-UHFFFAOYSA-N
XLogP3.72
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111289734
1-[3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111286262
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111272656
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
1-benzyl-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 110950702
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111285518
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
ethyl 4-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]butanoate
CID 111286057
2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285375
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111286184) is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is NAHFFWJACRRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4.HI/c1-3-21-19(22-11-4-5-12-24-13-6-7-14-24)23(2)16-17-9-8-10-18(20)15-17;/h8-10,15H,3-7,11-14,16H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 462.40 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111286184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).