1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H37IN4O2 — CID 111411744

IUPAC1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1(O)CCOCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-2-23-21(25-18-22(27)10-14-28-15-11-22)24-16-19-6-8-20(9-7-19)17-26-12-4-3-5-13-26;/h6-9,27H,2-5,10-18H2,1H3,(H2,23,24,25);1H
InChIKeyOZAAOEIJGZIVLJ-UHFFFAOYSA-N
MW516.47 g/mol
LogP2.89
Rot. Bonds7

About 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411744) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411744
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC Name1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1(O)CCOCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-2-23-21(25-18-22(27)10-14-28-15-11-22)24-16-19-6-8-20(9-7-19)17-26-12-4-3-5-13-26;/h6-9,27H,2-5,10-18H2,1H3,(H2,23,24,25);1H
InChIKeyOZAAOEIJGZIVLJ-UHFFFAOYSA-N
XLogP2.89
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 52.89
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244938
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111184113
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394518
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413782
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 111232420
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929270
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-3-(2-ethyl-2-hydroxybutyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411986

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411744) is 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1(O)CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OZAAOEIJGZIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-2-23-21(25-18-22(27)10-14-28-15-11-22)24-16-19-6-8-20(9-7-19)17-26-12-4-3-5-13-26;/h6-9,27H,2-5,10-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).