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

C19H28ClN3O2 — CID 24812503

IUPAC(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O2/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/t18-/m0/s1
InChIKeyRVUAFTFCUZDUQD-SFHVURJKSA-N
MW365.91 g/mol
LogP3.47
Rot. Bonds7

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

(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one (PubChem CID 24812503) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one
PubChem CID24812503
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H28ClN3O2/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/t18-/m0/s1
InChIKeyRVUAFTFCUZDUQD-SFHVURJKSA-N
XLogP3.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.47
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?
The IUPAC name of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one (CID 24812503) is (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one.
What is the SMILES notation for (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one?
The canonical SMILES for (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one is CN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one?
The InChIKey is RVUAFTFCUZDUQD-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28ClN3O2/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/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?
(2S)-1-[4-[(4-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one has a molecular weight of 365.91 g/mol, XLogP of 3.47, 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 is sourced from PubChem (CID 24812503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).