4-amino-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

C42H50Cl4N6O2 — CID 161268445

IUPAC4-amino-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
SMILESNCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H31Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-6,8-11,18-19,24H,7,12-17,20-21H2;8-10H,1-7,17H2
InChIKeyVDMOEHVTOBFRIZ-UHFFFAOYSA-N
MW812.71 g/mol
LogP9.57
Rot. Bonds15

About 4-amino-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

4-amino-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 161268445) has the molecular formula C42H50Cl4N6O2 and a molecular weight of 812.71 g/mol. Its IUPAC name is 4-amino-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.

Molecular Properties

Compound Name4-amino-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 CID161268445
Molecular FormulaC42H50Cl4N6O2
Molecular Weight812.71 g/mol
Exact Mass810.27
IUPAC Name4-amino-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
SMILESNCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C28H31Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-6,8-11,18-19,24H,7,12-17,20-21H2;8-10H,1-7,17H2
InChIKeyVDMOEHVTOBFRIZ-UHFFFAOYSA-N
XLogP9.57
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.71
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-amino-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 with MolForge

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Related Compounds

1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-(5-Chloro-3,3'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275880
1-[3-Chloro-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dichloro-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
CID 158614954
N-(2-(benzylamino)ethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275022
N-(2-(dibenzylamino)ethyl)-1-(3,5-dichloropyridin-4-yl)piperidine-4-carboxamide
CID 45275133
4-[(3,5-Dichloro-4-pyridinyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378285
4-(Cyclohexylmethylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378287
4-(Dibenzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378293
4-[Bis(cyclohexylmethyl)amino]-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378296
4-(Benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378298
4-Amino-1-[1-(3-chloro-5-phenyl-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378301

Frequently Asked Questions

What is the IUPAC name of 4-amino-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?
The IUPAC name of 4-amino-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 (CID 161268445) is 4-amino-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.
What is the SMILES notation for 4-amino-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?
The canonical SMILES for 4-amino-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 is NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCN(Cc1ccccc1)Cc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-amino-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?
The InChIKey is VDMOEHVTOBFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-6,8-11,18-19,24H,7,12-17,20-21H2;8-10H,1-7,17H2.
What are the key properties of 4-amino-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?
4-amino-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 812.71 g/mol, XLogP of 9.57, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-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 is sourced from PubChem (CID 161268445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).