1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C21H36IN5O — CID 111010682

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCC(=O)N1CCCCC1)c1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-25(5-2)19(18-12-8-6-9-13-18)16-23-21(22-3)24-17-20(27)26-14-10-7-11-15-26;/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyCRWBCVGVARKNGW-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.87
Rot. Bonds8

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111010682) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111010682
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N/C)NCC(=O)N1CCCCC1)c1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-4-25(5-2)19(18-12-8-6-9-13-18)16-23-21(22-3)24-17-20(27)26-14-10-7-11-15-26;/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyCRWBCVGVARKNGW-UHFFFAOYSA-N
XLogP2.87
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.87
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'}

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Related Compounds

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111010893
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111947976
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
2-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111499903
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111175092
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111010707
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(diethylamino)-2-phenylethyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111010672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111010682) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCC(=O)N1CCCCC1)c1ccccc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is CRWBCVGVARKNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-25(5-2)19(18-12-8-6-9-13-18)16-23-21(22-3)24-17-20(27)26-14-10-7-11-15-26;/h6,8-9,12-13,19H,4-5,7,10-11,14-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.87, 8 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]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111010682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).