1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

C15H30N2OS — CID 119647236

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCCNCC1CCN(C(=O)CSCCC(C)C)CC1
InChIInChI=1S/C15H30N2OS/c1-4-16-11-14-5-8-17(9-6-14)15(18)12-19-10-7-13(2)3/h13-14,16H,4-12H2,1-3H3
InChIKeyYKYLIASOKCFYIW-UHFFFAOYSA-N
MW286.48 g/mol
LogP2.61
Rot. Bonds8

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (PubChem CID 119647236) has the molecular formula C15H30N2OS and a molecular weight of 286.48 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
PubChem CID119647236
Molecular FormulaC15H30N2OS
Molecular Weight286.48 g/mol
Exact Mass286.21
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
SMILESCCNCC1CCN(C(=O)CSCCC(C)C)CC1
InChIInChI=1S/C15H30N2OS/c1-4-16-11-14-5-8-17(9-6-14)15(18)12-19-10-7-13(2)3/h13-14,16H,4-12H2,1-3H3
InChIKeyYKYLIASOKCFYIW-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
2-[2-(diethylamino)ethylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119645558
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112701498
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone;hydrochloride
CID 119397784
1-[3-(methylamino)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119492055
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119647919
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-methoxyethanone;hydrochloride
CID 119645863
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119646487
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 119645502

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone (CID 119647236) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is CCNCC1CCN(C(=O)CSCCC(C)C)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
The InChIKey is YKYLIASOKCFYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-4-16-11-14-5-8-17(9-6-14)15(18)12-19-10-7-13(2)3/h13-14,16H,4-12H2,1-3H3.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone has a molecular weight of 286.48 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone is sourced from PubChem (CID 119647236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).