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

C28H31Cl2N3O — CID 58378293

IUPAC4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H31Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,18-19,24H,7,12-17,20-21H2
InChIKeyUHXTUTXNTCPRNR-UHFFFAOYSA-N
MW496.48 g/mol
LogP6.66
Rot. Bonds10

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

4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (PubChem CID 58378293) has the molecular formula C28H31Cl2N3O and a molecular weight of 496.48 g/mol. Its IUPAC name is 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
PubChem CID58378293
Molecular FormulaC28H31Cl2N3O
Molecular Weight496.48 g/mol
Exact Mass495.18
IUPAC Name4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H31Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,18-19,24H,7,12-17,20-21H2
InChIKeyUHXTUTXNTCPRNR-UHFFFAOYSA-N
XLogP6.66
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-(5-Chloro-3,3'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275880
1-(3,5-dichloro-4-pyridinyl)-N-phenylpiperidine-4-carboxamide
CID 118730655
N-[(3-chlorophenyl)methyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384677
N-(2-chlorophenyl)-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384684
5-({4-[(3-chlorobenzoyl)amino]phenoxy}methyl)-N-cyclopentylisoxazole-3-carboxamide
CID 46384722
1-[3-Chloro-5-[4-(trifluoromethyl)phenyl]pyridin-4-yl]piperidine-4-carboxamide
CID 45275572
1-(3-Chloro-5-(3,4-difluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275882
N-(2-chloro-4-pyridinyl)-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 58702564

Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 58378293) is 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is O=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is UHXTUTXNTCPRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O/c29-25-18-31-19-26(30)28(25)33-16-13-24(14-17-33)27(34)12-7-15-32(20-22-8-3-1-4-9-22)21-23-10-5-2-6-11-23/h1-6,8-11,18-19,24H,7,12-17,20-21H2.
What are the key properties of 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 496.48 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 58378293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).