4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

C21H25Cl2N3O — CID 58378298

IUPAC4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNCc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O/c22-18-14-25-15-19(23)21(18)26-11-8-17(9-12-26)20(27)7-4-10-24-13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17,24H,4,7-13H2
InChIKeyKWILCDUZURERKY-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.74
Rot. Bonds8

About 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one

4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (PubChem CID 58378298) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
PubChem CID58378298
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNCc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O/c22-18-14-25-15-19(23)21(18)26-11-8-17(9-12-26)20(27)7-4-10-24-13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17,24H,4,7-13H2
InChIKeyKWILCDUZURERKY-UHFFFAOYSA-N
XLogP4.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.74
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-(3,5-Dichloropyridin-4-yl)piperidine-4-carboxamide
CID 2811640
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
8-[3-Chloro-5-(4-piperidin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
CID 118730673
3-[(4-Chlorophenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25206387
1-(5-Chloro-3,3'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275880
1-(3,5-dichloro-4-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 45274904
1-(3-Chloropyridin-4-yl)piperidine-4-carboxamide
CID 45275020
3-[4-[[(4-Chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]butan-2-one
CID 56669046
[4-[[(4-Chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-cyclopropylmethanone;hydrochloride
CID 56682519

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 58378298) is 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is O=C(CCCNCc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is KWILCDUZURERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c22-18-14-25-15-19(23)21(18)26-11-8-17(9-12-26)20(27)7-4-10-24-13-16-5-2-1-3-6-16/h1-3,5-6,14-15,17,24H,4,7-13H2.
What are the key properties of 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 406.36 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58378298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).