1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine

C17H32N4O2 — CID 111140117

IUPAC1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H32N4O2/c1-3-18-17(20-12-15-7-5-11-23-15)19-9-8-16(22)21-10-4-6-14(2)13-21/h14-15H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyMHYNFLBFACWUEJ-UHFFFAOYSA-N
MW324.47 g/mol
LogP1.37
Rot. Bonds6

About 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine

1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 111140117) has the molecular formula C17H32N4O2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID111140117
Molecular FormulaC17H32N4O2
Molecular Weight324.47 g/mol
Exact Mass324.25
IUPAC Name1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NCCC(=O)N1CCCC(C)C1
InChIInChI=1S/C17H32N4O2/c1-3-18-17(20-12-15-7-5-11-23-15)19-9-8-16(22)21-10-4-6-14(2)13-21/h14-15H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyMHYNFLBFACWUEJ-UHFFFAOYSA-N
XLogP1.37
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 51.37
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

N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111136515
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138650
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111713378
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111692664
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136514
1-ethyl-2-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111137598
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111266333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine (CID 111140117) is 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NCCC(=O)N1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is MHYNFLBFACWUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2/c1-3-18-17(20-12-15-7-5-11-23-15)19-9-8-16(22)21-10-4-6-14(2)13-21/h14-15H,3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine?
1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 324.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111140117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).