1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride

C19H31ClN2O2 — CID 119648473

IUPAC1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(CC)Oc2ccccc2C)CC1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-4-17(23-18-9-7-6-8-15(18)3)19(22)21-12-10-16(11-13-21)14-20-5-2;/h6-9,16-17,20H,4-5,10-14H2,1-3H3;1H
InChIKeyNYPNDPRGLYVILF-UHFFFAOYSA-N
MW354.92 g/mol
LogP3.42
Rot. Bonds7

About 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride (PubChem CID 119648473) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
PubChem CID119648473
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Name1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(CC)Oc2ccccc2C)CC1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-4-17(23-18-9-7-6-8-15(18)3)19(22)21-12-10-16(11-13-21)14-20-5-2;/h6-9,16-17,20H,4-5,10-14H2,1-3H3;1H
InChIKeyNYPNDPRGLYVILF-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 124612140
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 111781944
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 119625530
1-(4-aminopiperidin-1-yl)-2-(2-fluorophenoxy)butan-1-one
CID 119377005
2-(2-chlorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562993
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
(2S)-4-[(2R)-2-(2-methylphenoxy)butanoyl]morpholine-2-carboxylic acid
CID 125148922

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride (CID 119648473) is 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride is CCNCC1CCN(C(=O)C(CC)Oc2ccccc2C)CC1.Cl.
What is the InChIKey of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride?
The InChIKey is NYPNDPRGLYVILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-4-17(23-18-9-7-6-8-15(18)3)19(22)21-12-10-16(11-13-21)14-20-5-2;/h6-9,16-17,20H,4-5,10-14H2,1-3H3;1H.
What are the key properties of 1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride?
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2-methylphenoxy)butan-1-one;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.42, 7 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-(2-methylphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119648473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).