1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

C26H38N4O2 — CID 111007097

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C26H38N4O2/c1-3-27-25(28-19-23(24-11-8-16-32-24)30-14-6-7-15-30)29-20-26(12-17-31-18-13-26)22-10-5-4-9-21(22)2/h4-5,8-11,16,23H,3,6-7,12-15,17-20H2,1-2H3,(H2,27,28,29)
InChIKeyDHWOMAMJJVRFKV-UHFFFAOYSA-N
MW438.62 g/mol
LogP4.03
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111007097) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
PubChem CID111007097
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C26H38N4O2/c1-3-27-25(28-19-23(24-11-8-16-32-24)30-14-6-7-15-30)29-20-26(12-17-31-18-13-26)22-10-5-4-9-21(22)2/h4-5,8-11,16,23H,3,6-7,12-15,17-20H2,1-2H3,(H2,27,28,29)
InChIKeyDHWOMAMJJVRFKV-UHFFFAOYSA-N
XLogP4.03
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 54.03
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)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111007094
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020871
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111006911
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111007155
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111908432
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111834212
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111715478
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111305053
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 110980036
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110939501
1-ethyl-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344972

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine (CID 111007097) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2ccccc2C)CCOCC1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is DHWOMAMJJVRFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-3-27-25(28-19-23(24-11-8-16-32-24)30-14-6-7-15-30)29-20-26(12-17-31-18-13-26)22-10-5-4-9-21(22)2/h4-5,8-11,16,23H,3,6-7,12-15,17-20H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111007097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).