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

C21H31Cl2N3O — CID 58378287

IUPAC4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNCC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H31Cl2N3O/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/h14-17,24H,1-13H2
InChIKeyOCJNFVJGMFMSPN-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.12
Rot. Bonds8

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

4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (PubChem CID 58378287) has the molecular formula C21H31Cl2N3O and a molecular weight of 412.41 g/mol. Its IUPAC name is 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
PubChem CID58378287
Molecular FormulaC21H31Cl2N3O
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCNCC1CCCCC1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H31Cl2N3O/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/h14-17,24H,1-13H2
InChIKeyOCJNFVJGMFMSPN-UHFFFAOYSA-N
XLogP5.12
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.12
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-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
(1-(3,5-Dichloropyridin-4-yl)piperidin-4-yl)methanamine
CID 45275783
1-(3,5-dichloro-4-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 45274904
1-(3,5-dichloropyridin-4-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 45274905
1-(3-Chloropyridin-4-yl)piperidine-4-carboxamide
CID 45275020
N-(2-chloro-4-fluorophenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384761
N-[(2-Chloro-4-fluorophenyl)methyl]-1-(pyridin-4-YL)piperidine-4-carboxamide
CID 46384796
1-(3,5-dichloro-4-pyridinyl)-N-phenylpiperidine-4-carboxamide
CID 118730655
1-(3,5-dichloro-4-pyridinyl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 118730656

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 58378287) is 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-(cyclohexylmethylamino)-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-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is OCJNFVJGMFMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N3O/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/h14-17,24H,1-13H2.
What are the key properties of 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 412.41 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58378287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).