(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

C19H29Cl2N3O2 — CID 24812502

IUPAC(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-14(2)12-18(21-3)19(24)23-10-8-17(9-11-23)22-25-13-15-4-6-16(20)7-5-15;/h4-7,14,18,21H,8-13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyAIFOQRBVEVPUFA-FERBBOLQSA-N
MW402.37 g/mol
LogP3.89
Rot. Bonds7

About (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (PubChem CID 24812502) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
PubChem CID24812502
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-14(2)12-18(21-3)19(24)23-10-8-17(9-11-23)22-25-13-15-4-6-16(20)7-5-15;/h4-7,14,18,21H,8-13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyAIFOQRBVEVPUFA-FERBBOLQSA-N
XLogP3.89
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (CID 24812502) is (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is CN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The InChIKey is AIFOQRBVEVPUFA-FERBBOLQSA-N. The full InChI is InChI=1S/C19H28ClN3O2.ClH/c1-14(2)12-18(21-3)19(24)23-10-8-17(9-11-23)22-25-13-15-4-6-16(20)7-5-15;/h4-7,14,18,21H,8-13H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride has a molecular weight of 402.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is sourced from PubChem (CID 24812502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).