1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine

C27H34N4O2 — CID 110053132

IUPAC1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
SMILESCC(N/C(=N/Cc1ccccc1CN1CCC(O)C1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-21(22-8-3-2-4-9-22)30-27(28-15-13-26-12-7-17-33-26)29-18-23-10-5-6-11-24(23)19-31-16-14-25(32)20-31/h2-12,17,21,25,32H,13-16,18-20H2,1H3,(H2,28,29,30)
InChIKeyXMCWPHBPPPLOFO-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine (PubChem CID 110053132) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
PubChem CID110053132
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine
SMILESCC(N/C(=N/Cc1ccccc1CN1CCC(O)C1)NCCc1ccco1)c1ccccc1
InChIInChI=1S/C27H34N4O2/c1-21(22-8-3-2-4-9-22)30-27(28-15-13-26-12-7-17-33-26)29-18-23-10-5-6-11-24(23)19-31-16-14-25(32)20-31/h2-12,17,21,25,32H,13-16,18-20H2,1H3,(H2,28,29,30)
InChIKeyXMCWPHBPPPLOFO-UHFFFAOYSA-N
XLogP3.89
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.89
H-Bond Donors ≤ 53
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-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110052473
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053137
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxolan-3-ylmethyl)guanidine
CID 110053136
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111777386
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494059
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-(thiolan-2-ylmethyl)guanidine;hydroiodide
CID 110058907
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine (CID 110053132) is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine is CC(N/C(=N/Cc1ccccc1CN1CCC(O)C1)NCCc1ccco1)c1ccccc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine?
The InChIKey is XMCWPHBPPPLOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-21(22-8-3-2-4-9-22)30-27(28-15-13-26-12-7-17-33-26)29-18-23-10-5-6-11-24(23)19-31-16-14-25(32)20-31/h2-12,17,21,25,32H,13-16,18-20H2,1H3,(H2,28,29,30).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine has a molecular weight of 446.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110053132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).