1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

C20H37N5O2 — CID 111653456

IUPAC1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(c1ccc(C)o1)N1CCCC1
InChIInChI=1S/C20H37N5O2/c1-17-8-9-19(27-17)18(25-12-5-6-13-25)16-23-20(21-2)22-10-14-24(3)11-7-15-26-4/h8-9,18H,5-7,10-16H2,1-4H3,(H2,21,22,23)
InChIKeyYLWUMAATBQZNLK-UHFFFAOYSA-N
MW379.55 g/mol
LogP1.86
Rot. Bonds11

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (PubChem CID 111653456) has the molecular formula C20H37N5O2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
PubChem CID111653456
Molecular FormulaC20H37N5O2
Molecular Weight379.55 g/mol
Exact Mass379.29
IUPAC Name1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
SMILESC/N=C(\NCCN(C)CCCOC)NCC(c1ccc(C)o1)N1CCCC1
InChIInChI=1S/C20H37N5O2/c1-17-8-9-19(27-17)18(25-12-5-6-13-25)16-23-20(21-2)22-10-14-24(3)11-7-15-26-4/h8-9,18H,5-7,10-16H2,1-4H3,(H2,21,22,23)
InChIKeyYLWUMAATBQZNLK-UHFFFAOYSA-N
XLogP1.86
TPSA65.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 51.86
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

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111652344
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650409
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651325
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650505
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401586
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111971820
1,2-dimethyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 110927958
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111001917
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309101
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 111650745

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine (CID 111653456) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine.
What is the SMILES notation for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is C/N=C(\NCCN(C)CCCOC)NCC(c1ccc(C)o1)N1CCCC1.
What is the InChIKey of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
The InChIKey is YLWUMAATBQZNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O2/c1-17-8-9-19(27-17)18(25-12-5-6-13-25)16-23-20(21-2)22-10-14-24(3)11-7-15-26-4/h8-9,18H,5-7,10-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine?
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine has a molecular weight of 379.55 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine is sourced from PubChem (CID 111653456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).