1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride

C15H31ClN2O3S — CID 119645502

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCS(=O)(=O)CC(C)C)CC1.Cl
InChIInChI=1S/C15H30N2O3S.ClH/c1-4-16-11-14-5-8-17(9-6-14)15(18)7-10-21(19,20)12-13(2)3;/h13-14,16H,4-12H2,1-3H3;1H
InChIKeyIQEIXJRFLJQPKW-UHFFFAOYSA-N
MW354.94 g/mol
LogP1.72
Rot. Bonds8

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride (PubChem CID 119645502) has the molecular formula C15H31ClN2O3S and a molecular weight of 354.94 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
PubChem CID119645502
Molecular FormulaC15H31ClN2O3S
Molecular Weight354.94 g/mol
Exact Mass354.17
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)CCS(=O)(=O)CC(C)C)CC1.Cl
InChIInChI=1S/C15H30N2O3S.ClH/c1-4-16-11-14-5-8-17(9-6-14)15(18)7-10-21(19,20)12-13(2)3;/h13-14,16H,4-12H2,1-3H3;1H
InChIKeyIQEIXJRFLJQPKW-UHFFFAOYSA-N
XLogP1.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119646474
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 119645088
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 119647919
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-propan-2-yloxyethanone
CID 112701498
3-cyclopentyl-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 80551568
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-methoxyethanone;hydrochloride
CID 119645863
1-[4-(ethylaminomethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one
CID 119648376
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 119647236
1-[4-(ethylaminomethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119645132
2-ethoxy-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]ethanesulfonamide
CID 119647948
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119646554
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 120660164

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride (CID 119645502) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride is CCNCC1CCN(C(=O)CCS(=O)(=O)CC(C)C)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The InChIKey is IQEIXJRFLJQPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S.ClH/c1-4-16-11-14-5-8-17(9-6-14)15(18)7-10-21(19,20)12-13(2)3;/h13-14,16H,4-12H2,1-3H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride has a molecular weight of 354.94 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119645502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).