1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

C20H32N6O — CID 111771578

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccnc1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H32N6O/c1-17-22-10-14-25(17)11-4-3-9-23-20(21-2)24-16-18(19-8-7-15-27-19)26-12-5-6-13-26/h7-8,10,14-15,18H,3-6,9,11-13,16H2,1-2H3,(H2,21,23,24)
InChIKeyLLZCJVGJBNTKOX-UHFFFAOYSA-N
MW372.52 g/mol
LogP2.57
Rot. Bonds9

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 111771578) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID111771578
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(/NCCCCn1ccnc1C)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C20H32N6O/c1-17-22-10-14-25(17)11-4-3-9-23-20(21-2)24-16-18(19-8-7-15-27-19)26-12-5-6-13-26/h7-8,10,14-15,18H,3-6,9,11-13,16H2,1-2H3,(H2,21,23,24)
InChIKeyLLZCJVGJBNTKOX-UHFFFAOYSA-N
XLogP2.57
TPSA70.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 52.57
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'}

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Related Compounds

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111771623
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111007345
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111762143
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111008976
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975494
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111007793
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111304359
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 111771578) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is C/N=C(/NCCCCn1ccnc1C)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is LLZCJVGJBNTKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c1-17-22-10-14-25(17)11-4-3-9-23-20(21-2)24-16-18(19-8-7-15-27-19)26-12-5-6-13-26/h7-8,10,14-15,18H,3-6,9,11-13,16H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 372.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 111771578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).