1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

C23H40IN5O — CID 111010998

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCCC1C)c1ccccc1.I
InChIInChI=1S/C23H39N5O.HI/c1-5-27(6-2)21(20-13-8-7-9-14-20)18-26-23(24-4)25-16-15-22(29)28-17-11-10-12-19(28)3;/h7-9,13-14,19,21H,5-6,10-12,15-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyVNGJJNDEGXUEBO-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.64
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (PubChem CID 111010998) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
PubChem CID111010998
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
SMILESCCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCCC1C)c1ccccc1.I
InChIInChI=1S/C23H39N5O.HI/c1-5-27(6-2)21(20-13-8-7-9-14-20)18-26-23(24-4)25-16-15-22(29)28-17-11-10-12-19(28)3;/h7-9,13-14,19,21H,5-6,10-12,15-18H2,1-4H3,(H2,24,25,26);1H
InChIKeyVNGJJNDEGXUEBO-UHFFFAOYSA-N
XLogP3.64
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.64
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]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]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

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
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-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111010682
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111622310
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703966
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111001860
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111010732
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961532
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
1-cyclopentyl-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110991497
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892390

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide (CID 111010998) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCCC1C)c1ccccc1.I.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
The InChIKey is VNGJJNDEGXUEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-5-27(6-2)21(20-13-8-7-9-14-20)18-26-23(24-4)25-16-15-22(29)28-17-11-10-12-19(28)3;/h7-9,13-14,19,21H,5-6,10-12,15-18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide?
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.64, 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]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111010998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).