N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

C20H37IN4O — CID 109443764

IUPACN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H36N4O.HI/c1-3-21-20(24-14-17-8-4-5-9-18(17)15-24)22-11-10-19(25)23-12-6-7-16(2)13-23;/h16-18H,3-15H2,1-2H3,(H,21,22);1H
InChIKeyRZUMGYXDJXUBNF-UHFFFAOYSA-N
MW476.45 g/mol
LogP3.34
Rot. Bonds4

About N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (PubChem CID 109443764) has the molecular formula C20H37IN4O and a molecular weight of 476.45 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
PubChem CID109443764
Molecular FormulaC20H37IN4O
Molecular Weight476.45 g/mol
Exact Mass476.20
IUPAC NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CC2CCCCC2C1.I
InChIInChI=1S/C20H36N4O.HI/c1-3-21-20(24-14-17-8-4-5-9-18(17)15-24)22-11-10-19(25)23-12-6-7-16(2)13-23;/h16-18H,3-15H2,1-2H3,(H,21,22);1H
InChIKeyRZUMGYXDJXUBNF-UHFFFAOYSA-N
XLogP3.34
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;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

ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951
N-ethyl-4-methyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111211580
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946975
N-cyclohexyl-3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propanamide
CID 111144644
N-cyclopropyl-4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butanamide;hydroiodide
CID 111145045
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
N'-(cyclopropylmethyl)-N-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144379
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
CID 111133950
N-ethyl-N'-(2-methylsulfonylethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441922
4-acetyl-N-ethyl-N'-[2-(3-methylpiperidin-1-yl)ethyl]piperazine-1-carboximidamide
CID 110962569
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144709

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide (CID 109443764) is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CC2CCCCC2C1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
The InChIKey is RZUMGYXDJXUBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.HI/c1-3-21-20(24-14-17-8-4-5-9-18(17)15-24)22-11-10-19(25)23-12-6-7-16(2)13-23;/h16-18H,3-15H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide has a molecular weight of 476.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 109443764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).