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

C21H36N4O2 — CID 110051446

IUPAC1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
SMILESCC(CCN/C(=N/CC1CCCO1)NCCc1ccco1)N1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-18(25-13-3-2-4-14-25)9-11-22-21(24-17-20-8-6-16-27-20)23-12-10-19-7-5-15-26-19/h5,7,15,18,20H,2-4,6,8-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyGDGXBUVDHNRAFA-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.80
Rot. Bonds9

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

1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine (PubChem CID 110051446) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
PubChem CID110051446
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine
SMILESCC(CCN/C(=N/CC1CCCO1)NCCc1ccco1)N1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-18(25-13-3-2-4-14-25)9-11-22-21(24-17-20-8-6-16-27-20)23-12-10-19-7-5-15-26-19/h5,7,15,18,20H,2-4,6,8-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyGDGXBUVDHNRAFA-UHFFFAOYSA-N
XLogP2.80
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-yl)ethyl]-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651691
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
CID 110052134
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-pentylguanidine
CID 111538242
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine;hydroiodide
CID 110052133
1-[2-(furan-2-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 110053534
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491741
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111651711
1-[2-(furan-2-yl)ethyl]-3-(3-methoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111494562
1-[2-(furan-2-yl)ethyl]-3-(6-hydroxyhexyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110053074
1-[2-(furan-2-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111650903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine (CID 110051446) is 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine is CC(CCN/C(=N/CC1CCCO1)NCCc1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine?
The InChIKey is GDGXBUVDHNRAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-18(25-13-3-2-4-14-25)9-11-22-21(24-17-20-8-6-16-27-20)23-12-10-19-7-5-15-26-19/h5,7,15,18,20H,2-4,6,8-14,16-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(3-piperidin-1-ylbutyl)guanidine is sourced from PubChem (CID 110051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).