1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C22H32N4O2 — CID 111411823

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC(O)c1ccco1
InChIInChI=1S/C22H32N4O2/c1-2-23-22(25-16-20(27)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-26-12-4-3-5-13-26/h6-11,14,20,27H,2-5,12-13,15-17H2,1H3,(H2,23,24,25)
InChIKeyPCSKFNMZDBYEPA-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.05
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111411823) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111411823
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC(O)c1ccco1
InChIInChI=1S/C22H32N4O2/c1-2-23-22(25-16-20(27)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-26-12-4-3-5-13-26/h6-11,14,20,27H,2-5,12-13,15-17H2,1H3,(H2,23,24,25)
InChIKeyPCSKFNMZDBYEPA-UHFFFAOYSA-N
XLogP3.05
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.05
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-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393640
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111519354
1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393651
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111769046
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394314
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111997715
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393427
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 109493611
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111411823) is 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC(O)c1ccco1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is PCSKFNMZDBYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-2-23-22(25-16-20(27)21-7-6-14-28-21)24-15-18-8-10-19(11-9-18)17-26-12-4-3-5-13-26/h6-11,14,20,27H,2-5,12-13,15-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.05, 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)-2-hydroxyethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111411823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).