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

C23H39N5O — CID 111010893

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCC(C)C1)c1ccccc1
InChIInChI=1S/C23H39N5O/c1-5-27(6-2)21(20-12-8-7-9-13-20)17-26-23(24-4)25-15-14-22(29)28-16-10-11-19(3)18-28/h7-9,12-13,19,21H,5-6,10-11,14-18H2,1-4H3,(H2,24,25,26)
InChIKeyLIFATLJSEXKLRY-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.88
Rot. Bonds9

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

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111010893) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111010893
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCC(C)C1)c1ccccc1
InChIInChI=1S/C23H39N5O/c1-5-27(6-2)21(20-12-8-7-9-13-20)17-26-23(24-4)25-15-14-22(29)28-16-10-11-19(3)18-28/h7-9,12-13,19,21H,5-6,10-11,14-18H2,1-4H3,(H2,24,25,26)
InChIKeyLIFATLJSEXKLRY-UHFFFAOYSA-N
XLogP2.88
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.88
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'}

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Related Compounds

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326575
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111010998
1-benzyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 110953435
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
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-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111622135
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111948478
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111857315
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111950001
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673556
1-hexyl-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111162197

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111010893) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is CCN(CC)C(CN/C(=N\C)NCCC(=O)N1CCCC(C)C1)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is LIFATLJSEXKLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-27(6-2)21(20-12-8-7-9-13-20)17-26-23(24-4)25-15-14-22(29)28-16-10-11-19(3)18-28/h7-9,12-13,19,21H,5-6,10-11,14-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.88, 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-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111010893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).