1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

C19H29IN4O — CID 111353747

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN(C)c1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-14-12-18-11-8-16-24-18)21-13-6-7-15-23(2)17-9-4-3-5-10-17;/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOJYMGFSBCQHES-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.52
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (PubChem CID 111353747) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
PubChem CID111353747
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCN(C)c1ccccc1)NCCc1ccco1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-14-12-18-11-8-16-24-18)21-13-6-7-15-23(2)17-9-4-3-5-10-17;/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOJYMGFSBCQHES-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-[3-[benzyl(methyl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354837
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111354117
1-[2-(furan-2-yl)ethyl]-2-[3-(N-methylanilino)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922976
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111692545
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-[2-(furan-2-yl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111255400
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111170884
methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111355009
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111355969
1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015666
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide (CID 111353747) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide is C/N=C(/NCCCCN(C)c1ccccc1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
The InChIKey is OOJYMGFSBCQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-20-19(22-14-12-18-11-8-16-24-18)21-13-6-7-15-23(2)17-9-4-3-5-10-17;/h3-5,8-11,16H,6-7,12-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111353747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).