1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C16H29IN4O — CID 111353569

IUPAC1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C16H28N4O.HI/c1-17-16(19-10-8-15-7-6-14-21-15)18-9-2-3-11-20-12-4-5-13-20;/h6-7,14H,2-5,8-13H2,1H3,(H2,17,18,19);1H
InChIKeyNAPCJHPGCBRKDU-UHFFFAOYSA-N
MW420.34 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111353569) has the molecular formula C16H29IN4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111353569
Molecular FormulaC16H29IN4O
Molecular Weight420.34 g/mol
Exact Mass420.14
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCCC1)NCCc1ccco1.I
InChIInChI=1S/C16H28N4O.HI/c1-17-16(19-10-8-15-7-6-14-21-15)18-9-2-3-11-20-12-4-5-13-20;/h6-7,14H,2-5,8-13H2,1H3,(H2,17,18,19);1H
InChIKeyNAPCJHPGCBRKDU-UHFFFAOYSA-N
XLogP2.48
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 52.48
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-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111355359
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111785670
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111354281
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111766641
1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111567387
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111355769
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354304
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111355676
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-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111353569) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is NAPCJHPGCBRKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O.HI/c1-17-16(19-10-8-15-7-6-14-21-15)18-9-2-3-11-20-12-4-5-13-20;/h6-7,14H,2-5,8-13H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 2.48, 8 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-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111353569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).