1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111766652

IUPAC1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1ccco1.I
InChIInChI=1S/C22H32N4O2.HI/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26;/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25);1H
InChIKeyQRFPRCMWIKIKFY-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.15
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111766652) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111766652
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1ccco1.I
InChIInChI=1S/C22H32N4O2.HI/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26;/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25);1H
InChIKeyQRFPRCMWIKIKFY-UHFFFAOYSA-N
XLogP3.15
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766489
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111354120
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354525
2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111967612
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110938988
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111355002
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111354823

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111766652) is 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1ccco1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QRFPRCMWIKIKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26;/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111766652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).