4-amino-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

C35H44Cl4N6O2 — CID 157452013

IUPAC4-amino-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
SMILESNCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCNCc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-3,5-6,14-15,17,24H,4,7-13H2;8-10H,1-7,17H2
InChIKeyBSXKGJABHXYIQV-UHFFFAOYSA-N
MW722.59 g/mol
LogP7.66
Rot. Bonds13

About 4-amino-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

4-amino-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 157452013) has the molecular formula C35H44Cl4N6O2 and a molecular weight of 722.59 g/mol. Its IUPAC name is 4-amino-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.

Molecular Properties

Compound Name4-amino-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 CID157452013
Molecular FormulaC35H44Cl4N6O2
Molecular Weight722.59 g/mol
Exact Mass720.23
IUPAC Name4-amino-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
SMILESNCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCNCc1ccccc1)C1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C21H25Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-3,5-6,14-15,17,24H,4,7-13H2;8-10H,1-7,17H2
InChIKeyBSXKGJABHXYIQV-UHFFFAOYSA-N
XLogP7.66
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-amino-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 with MolForge

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Launch Full Analysis

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-aminoethyl)-1-(3-chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45274385
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
N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]benzamide
CID 58378262
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-(Benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one
CID 58378298

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-(benzylamino)-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-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one (CID 157452013) is 4-amino-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.
What is the SMILES notation for 4-amino-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?
The canonical SMILES for 4-amino-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 is NCCCC(=O)C1CCN(c2c(Cl)cncc2Cl)CC1.O=C(CCCNCc1ccccc1)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-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one?
The InChIKey is BSXKGJABHXYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O.C14H19Cl2N3O/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;15-11-8-18-9-12(16)14(11)19-6-3-10(4-7-19)13(20)2-1-5-17/h1-3,5-6,14-15,17,24H,4,7-13H2;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-(benzylamino)-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-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one has a molecular weight of 722.59 g/mol, XLogP of 7.66, 13 rotatable bonds, 2 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-(benzylamino)-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 157452013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).