1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C22H40IN5 — CID 111010672

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)C1.I
InChIInChI=1S/C22H39N5.HI/c1-5-26-15-11-12-19(18-26)16-24-22(23-4)25-17-21(27(6-2)7-3)20-13-9-8-10-14-20;/h8-10,13-14,19,21H,5-7,11-12,15-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyXDXXOEBUGIOXET-UHFFFAOYSA-N
MW501.50 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111010672) has the molecular formula C22H40IN5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111010672
Molecular FormulaC22H40IN5
Molecular Weight501.50 g/mol
Exact Mass501.23
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)C1.I
InChIInChI=1S/C22H39N5.HI/c1-5-26-15-11-12-19(18-26)16-24-22(23-4)25-17-21(27(6-2)7-3)20-13-9-8-10-14-20;/h8-10,13-14,19,21H,5-7,11-12,15-18H2,1-4H3,(H2,23,24,25);1H
InChIKeyXDXXOEBUGIOXET-UHFFFAOYSA-N
XLogP3.58
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
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'}

Analyze 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;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-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624
1-(2-ethylbutyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111891276
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-[2-(diethylamino)-2-phenylethyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111826999
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111766727
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111010909
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111270389

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111010672) is 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC(CN/C(=N/C)NCC(c2ccccc2)N(CC)CC)C1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XDXXOEBUGIOXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5.HI/c1-5-26-15-11-12-19(18-26)16-24-22(23-4)25-17-21(27(6-2)7-3)20-13-9-8-10-14-20;/h8-10,13-14,19,21H,5-7,11-12,15-18H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 501.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111010672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).