1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

C18H34IN5O2 — CID 111400128

IUPAC1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C18H33N5O2.HI/c1-16(23-10-8-22(3)9-11-23)14-21-18(19-2)20-7-5-12-24-15-17-6-4-13-25-17;/h4,6,13,16H,5,7-12,14-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyBFRYQAZVJQHAJA-UHFFFAOYSA-N
MW479.41 g/mol
LogP1.61
Rot. Bonds9

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111400128) has the molecular formula C18H34IN5O2 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111400128
Molecular FormulaC18H34IN5O2
Molecular Weight479.41 g/mol
Exact Mass479.18
IUPAC Name1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCc1ccco1)NCC(C)N1CCN(C)CC1.I
InChIInChI=1S/C18H33N5O2.HI/c1-16(23-10-8-22(3)9-11-23)14-21-18(19-2)20-7-5-12-24-15-17-6-4-13-25-17;/h4,6,13,16H,5,7-12,14-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyBFRYQAZVJQHAJA-UHFFFAOYSA-N
XLogP1.61
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(furan-2-ylmethoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979106
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111398995
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399365
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704700
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111398996
1-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291824
2-methyl-1-[2-(4-methylpiperazin-1-yl)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403774
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111944840
1-(cyclopropylmethyl)-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111398997
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]guanidine;hydroiodide
CID 111399760
1-[3-(furan-2-ylmethoxy)propyl]-3-(3-methoxybutyl)-2-methylguanidine
CID 71931000
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111400128) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCC(C)N1CCN(C)CC1.I.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BFRYQAZVJQHAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2.HI/c1-16(23-10-8-22(3)9-11-23)14-21-18(19-2)20-7-5-12-24-15-17-6-4-13-25-17;/h4,6,13,16H,5,7-12,14-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 479.41 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111400128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).