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

C17H26F2IN3O — CID 111391622

IUPAC1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C17H25F2N3O.HI/c1-20-17(21-6-2-8-23-12-13-3-4-13)22-7-5-14-9-15(18)11-16(19)10-14;/h9-11,13H,2-8,12H2,1H3,(H2,20,21,22);1H
InChIKeyRREHADXEHKVYSP-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.11
Rot. Bonds9

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

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111391622) has the molecular formula C17H26F2IN3O and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111391622
Molecular FormulaC17H26F2IN3O
Molecular Weight453.32 g/mol
Exact Mass453.11
IUPAC Name1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C17H25F2N3O.HI/c1-20-17(21-6-2-8-23-12-13-3-4-13)22-7-5-14-9-15(18)11-16(19)10-14;/h9-11,13H,2-8,12H2,1H3,(H2,20,21,22);1H
InChIKeyRREHADXEHKVYSP-UHFFFAOYSA-N
XLogP3.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.11
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

1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111391623
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408260
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111839753
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine
CID 111965827
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111392814
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111692925
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128529
1-[3-(cyclopropylmethoxy)propyl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine
CID 111969103
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111151016
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-methylguanidine
CID 84584168

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111391622) is 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCc1cc(F)cc(F)c1.I.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RREHADXEHKVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O.HI/c1-20-17(21-6-2-8-23-12-13-3-4-13)22-7-5-14-9-15(18)11-16(19)10-14;/h9-11,13H,2-8,12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111391622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).