1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one

C17H32N2O3 — CID 119809794

IUPAC1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCOCCOCC1CCN(C(=O)CC(C)C2CCNCC2)C1
InChIInChI=1S/C17H32N2O3/c1-14(16-3-6-18-7-4-16)11-17(20)19-8-5-15(12-19)13-22-10-9-21-2/h14-16,18H,3-13H2,1-2H3
InChIKeyZXSJCXREBRIQJG-UHFFFAOYSA-N
MW312.45 g/mol
LogP1.52
Rot. Bonds8

About 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one

1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one (PubChem CID 119809794) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
PubChem CID119809794
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one
SMILESCOCCOCC1CCN(C(=O)CC(C)C2CCNCC2)C1
InChIInChI=1S/C17H32N2O3/c1-14(16-3-6-18-7-4-16)11-17(20)19-8-5-15(12-19)13-22-10-9-21-2/h14-16,18H,3-13H2,1-2H3
InChIKeyZXSJCXREBRIQJG-UHFFFAOYSA-N
XLogP1.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(ethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119814348
1-[3-(ethoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119786521
1-[3-(methoxymethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119781766
1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119896709
1-[2-(methoxymethyl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one
CID 119793035
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119852053
1-(4-ethylazepan-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119794906
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-[3-(azepan-1-ylmethyl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875753
1-(2-methylmorpholin-4-yl)-3-piperidin-4-ylbutan-1-one
CID 119698730
N-methyl-1-(3-piperidin-4-ylbutanoyl)piperidine-3-carboxamide
CID 119783440
N,N-bis(2-methoxyethyl)-3-piperidin-4-ylbutanamide
CID 119672639

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one (CID 119809794) is 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one is COCCOCC1CCN(C(=O)CC(C)C2CCNCC2)C1.
What is the InChIKey of 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
The InChIKey is ZXSJCXREBRIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-14(16-3-6-18-7-4-16)11-17(20)19-8-5-15(12-19)13-22-10-9-21-2/h14-16,18H,3-13H2,1-2H3.
What are the key properties of 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one?
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one has a molecular weight of 312.45 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119809794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).