1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H28FIN4S — CID 111012696

IUPAC1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H27FN4S.HI/c1-23-21(25-18-13-16(18)15-7-2-3-8-17(15)22)24-14-19(20-9-6-12-27-20)26-10-4-5-11-26;/h2-3,6-9,12,16,18-19H,4-5,10-11,13-14H2,1H3,(H2,23,24,25);1H
InChIKeyHGZDEZHXQZZUKC-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.36
Rot. Bonds6

About 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012696) has the molecular formula C21H28FIN4S and a molecular weight of 514.45 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111012696
Molecular FormulaC21H28FIN4S
Molecular Weight514.45 g/mol
Exact Mass514.11
IUPAC Name1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCCC1)NC1CC1c1ccccc1F.I
InChIInChI=1S/C21H27FN4S.HI/c1-23-21(25-18-13-16(18)15-7-2-3-8-17(15)22)24-14-19(20-9-6-12-27-20)26-10-4-5-11-26;/h2-3,6-9,12,16,18-19H,4-5,10-11,13-14H2,1H3,(H2,23,24,25);1H
InChIKeyHGZDEZHXQZZUKC-UHFFFAOYSA-N
XLogP4.36
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111774591
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111331003
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-phenylcyclopropyl)guanidine
CID 111284929
1-[2-(2-fluorophenyl)cyclopropyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111309221
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111771574
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
N-[3-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111012285
1-cyclobutyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119146331
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012715
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012696) is 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCCC1)NC1CC1c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HGZDEZHXQZZUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4S.HI/c1-23-21(25-18-13-16(18)15-7-2-3-8-17(15)22)24-14-19(20-9-6-12-27-20)26-10-4-5-11-26;/h2-3,6-9,12,16,18-19H,4-5,10-11,13-14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).