2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C18H28F2IN3O — CID 111965824

IUPAC2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C18H27F2N3O.HI/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-12-16(19)6-7-17(15)20;/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyMTCWWAKJJWOBFT-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.50
Rot. Bonds10

About 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111965824) has the molecular formula C18H28F2IN3O and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111965824
Molecular FormulaC18H28F2IN3O
Molecular Weight467.34 g/mol
Exact Mass467.12
IUPAC Name2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CC1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C18H27F2N3O.HI/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-12-16(19)6-7-17(15)20;/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyMTCWWAKJJWOBFT-UHFFFAOYSA-N
XLogP3.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
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

2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
CID 111786847
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,3-difluorophenyl)ethyl]-3-ethylguanidine
CID 111566727
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340239
N-[2-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111393003
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111786870
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111965720
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111393009
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265085
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647183

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111965824) is 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCOCC1CC1)NCCc1cc(F)ccc1F.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MTCWWAKJJWOBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O.HI/c1-2-21-18(22-9-3-11-24-13-14-4-5-14)23-10-8-15-12-16(19)6-7-17(15)20;/h6-7,12,14H,2-5,8-11,13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 467.34 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)propyl]-1-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111965824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).