1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C19H29IN4O — CID 111354837

IUPAC1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-13-11-18-10-6-15-24-18)21-12-7-14-23(2)16-17-8-4-3-5-9-17;/h3-6,8-10,15H,7,11-14,16H2,1-2H3,(H2,20,21,22);1H
InChIKeyBFFKYLKNSIPDMM-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.13
Rot. Bonds9

About 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111354837) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111354837
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)Cc1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-13-11-18-10-6-15-24-18)21-12-7-14-23(2)16-17-8-4-3-5-9-17;/h3-6,8-10,15H,7,11-14,16H2,1-2H3,(H2,20,21,22);1H
InChIKeyBFFKYLKNSIPDMM-UHFFFAOYSA-N
XLogP3.13
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.13
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-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111353747
1-[2-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111785660
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111692545
1-(3-benzylsulfonylpropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111356630
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354606
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117
1-[3-[benzyl(methyl)amino]propyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111870458
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
1-[3-[benzyl(methyl)amino]propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944914
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766631
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111354837) is 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCN(C)Cc1ccccc1)NCCc1ccco1.I.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BFFKYLKNSIPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-20-19(22-13-11-18-10-6-15-24-18)21-12-7-14-23(2)16-17-8-4-3-5-9-17;/h3-6,8-10,15H,7,11-14,16H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111354837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).