1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

C19H28IN3O2 — CID 111776347

IUPAC1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1cc2ccccc2o1.I
InChIInChI=1S/C19H27N3O2.HI/c1-20-19(21-10-4-12-23-14-15-7-8-15)22-11-9-17-13-16-5-2-3-6-18(16)24-17;/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyLFWRWNGIWRNNFJ-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111776347) has the molecular formula C19H28IN3O2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111776347
Molecular FormulaC19H28IN3O2
Molecular Weight457.36 g/mol
Exact Mass457.12
IUPAC Name1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CC1)NCCc1cc2ccccc2o1.I
InChIInChI=1S/C19H27N3O2.HI/c1-20-19(21-10-4-12-23-14-15-7-8-15)22-11-9-17-13-16-5-2-3-6-18(16)24-17;/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H2,20,21,22);1H
InChIKeyLFWRWNGIWRNNFJ-UHFFFAOYSA-N
XLogP3.58
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111776656
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111776516
1-[2-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111770512
1-(1-benzofuran-2-ylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945704
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474642
1-[3-(cyclopropylmethoxy)propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111391352
1-[2-(1-benzofuran-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474643
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111391622
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
2-(1-benzofuran-2-ylmethyl)-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111776347) is 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCC1CC1)NCCc1cc2ccccc2o1.I.
What is the InChIKey of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LFWRWNGIWRNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2.HI/c1-20-19(21-10-4-12-23-14-15-7-8-15)22-11-9-17-13-16-5-2-3-6-18(16)24-17;/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-2-yl)ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111776347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).