ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol

C22H44N2O3 — CID 160933937

IUPACethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol
SMILESCCOC(=O)CCCC1CCN(C)CC1.CN1CCC(CCCCO)CC1
InChIInChI=1S/C12H23NO2.C10H21NO/c1-3-15-12(14)6-4-5-11-7-9-13(2)10-8-11;1-11-7-5-10(6-8-11)4-2-3-9-12/h11H,3-10H2,1-2H3;10,12H,2-9H2,1H3
InChIKeySTPZSFBZBRWOML-UHFFFAOYSA-N
MW384.61 g/mol
LogP3.55
Rot. Bonds9

About ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol

ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol (PubChem CID 160933937) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol.

Molecular Properties

Compound Nameethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol
PubChem CID160933937
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Nameethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol
SMILESCCOC(=O)CCCC1CCN(C)CC1.CN1CCC(CCCCO)CC1
InChIInChI=1S/C12H23NO2.C10H21NO/c1-3-15-12(14)6-4-5-11-7-9-13(2)10-8-11;1-11-7-5-10(6-8-11)4-2-3-9-12/h11H,3-10H2,1-2H3;10,12H,2-9H2,1H3
InChIKeySTPZSFBZBRWOML-UHFFFAOYSA-N
XLogP3.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-hydroxybutyl)piperidine-1-carboxylate
CID 19748294
ethyl 4-piperidin-1-ium-4-ylbutanoate
CID 27282174
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
ethyl 3-(1-propylpiperidin-4-yl)propanoate
CID 125041797
cyclohexane;ethyl 4-hydroxybutanoate
CID 67158425
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
(2-ethoxy-2-oxoethyl) 2-(1-methylpiperidin-4-yl)acetate
CID 59843350
ethyl 3-[(3R)-1-methylpiperidin-3-yl]propanoate
CID 59958651
prop-2-enyl 3-(1-methylpiperidin-4-yl)propanoate
CID 54057799
2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 176880500
4-(4-octylpiperidin-1-yl)butan-1-ol
CID 71395098
4-(4-nonylpiperidin-1-yl)butan-1-ol
CID 71395100

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol?
The IUPAC name of ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol (CID 160933937) is ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol.
What is the SMILES notation for ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol?
The canonical SMILES for ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol is CCOC(=O)CCCC1CCN(C)CC1.CN1CCC(CCCCO)CC1.
What is the InChIKey of ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol?
The InChIKey is STPZSFBZBRWOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C10H21NO/c1-3-15-12(14)6-4-5-11-7-9-13(2)10-8-11;1-11-7-5-10(6-8-11)4-2-3-9-12/h11H,3-10H2,1-2H3;10,12H,2-9H2,1H3.
What are the key properties of ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol?
ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol has a molecular weight of 384.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-methylpiperidin-4-yl)butanoate;4-(1-methylpiperidin-4-yl)butan-1-ol is sourced from PubChem (CID 160933937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).