2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine

C21H38N4O2 — CID 110052134

IUPAC2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
SMILESCCOCCC/N=C(\NCCc1ccco1)NCCC(C)N1CCCCC1
InChIInChI=1S/C21H38N4O2/c1-3-26-17-8-12-22-21(24-14-11-20-9-7-18-27-20)23-13-10-19(2)25-15-5-4-6-16-25/h7,9,18-19H,3-6,8,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyPSDJLMWMJZCBEB-UHFFFAOYSA-N
MW378.56 g/mol
LogP3.05
Rot. Bonds12

About 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine

2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine (PubChem CID 110052134) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
PubChem CID110052134
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Name2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
SMILESCCOCCC/N=C(\NCCc1ccco1)NCCC(C)N1CCCCC1
InChIInChI=1S/C21H38N4O2/c1-3-26-17-8-12-22-21(24-14-11-20-9-7-18-27-20)23-13-10-19(2)25-15-5-4-6-16-25/h7,9,18-19H,3-6,8,10-17H2,1-2H3,(H2,22,23,24)
InChIKeyPSDJLMWMJZCBEB-UHFFFAOYSA-N
XLogP3.05
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110052133
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
CID 110051446
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008470
1-[2-(furan-2-yl)ethyl]-2-(3-piperidin-1-ylbutyl)-3-prop-2-enylguanidine;hydroiodide
CID 136701240
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340273
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236678
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060307
2-(3-ethoxypropyl)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111516802

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine (CID 110052134) is 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine is CCOCCC/N=C(\NCCc1ccco1)NCCC(C)N1CCCCC1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine?
The InChIKey is PSDJLMWMJZCBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-3-26-17-8-12-22-21(24-14-11-20-9-7-18-27-20)23-13-10-19(2)25-15-5-4-6-16-25/h7,9,18-19H,3-6,8,10-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine?
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine has a molecular weight of 378.56 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine is sourced from PubChem (CID 110052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).