1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

C19H39IN4O2 — CID 111713378

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C19H38N4O2.HI/c1-4-7-17(10-13-24)14-22-19(20-5-2)21-11-9-18(25)23-12-6-8-16(3)15-23;/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWQTVQSXDWBUZJM-UHFFFAOYSA-N
MW482.45 g/mol
LogP2.61
Rot. Bonds10

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 111713378) has the molecular formula C19H39IN4O2 and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID111713378
Molecular FormulaC19H39IN4O2
Molecular Weight482.45 g/mol
Exact Mass482.21
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCC(=O)N1CCCC(C)C1.I
InChIInChI=1S/C19H38N4O2.HI/c1-4-7-17(10-13-24)14-22-19(20-5-2)21-11-9-18(25)23-12-6-8-16(3)15-23;/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeyWQTVQSXDWBUZJM-UHFFFAOYSA-N
XLogP2.61
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(2-hydroxyethyl)pentyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111712674
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111692664
3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111711938
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111140117
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111715309
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674376
N-[2-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111712788
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111266333
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348629
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197
N-[2-(2-hydroxyethyl)pentyl]-3-methylpiperidine-1-carboxamide
CID 106115923

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 111713378) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCC(=O)N1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is WQTVQSXDWBUZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2.HI/c1-4-7-17(10-13-24)14-22-19(20-5-2)21-11-9-18(25)23-12-6-8-16(3)15-23;/h16-17,24H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 482.45 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111713378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).