1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

C19H29Cl2N3O2 — CID 87661471

IUPAC1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCNC(CC(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-14(2)11-18(21-3)19(24)23-9-7-17(8-10-23)22-25-13-15-5-4-6-16(20)12-15;/h4-6,12,14,18,21H,7-11,13H2,1-3H3;1H
InChIKeyIWTBKKGCBDZZAZ-UHFFFAOYSA-N
MW402.37 g/mol
LogP3.89
Rot. Bonds7

About 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride

1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (PubChem CID 87661471) has the molecular formula C19H29Cl2N3O2 and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
PubChem CID87661471
Molecular FormulaC19H29Cl2N3O2
Molecular Weight402.37 g/mol
Exact Mass401.16
IUPAC Name1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
SMILESCNC(CC(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C19H28ClN3O2.ClH/c1-14(2)11-18(21-3)19(24)23-9-7-17(8-10-23)22-25-13-15-5-4-6-16(20)12-15;/h4-6,12,14,18,21H,7-11,13H2,1-3H3;1H
InChIKeyIWTBKKGCBDZZAZ-UHFFFAOYSA-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 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The IUPAC name of 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride (CID 87661471) is 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is CNC(CC(C)C)C(=O)N1CCC(=NOCc2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
The InChIKey is IWTBKKGCBDZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O2.ClH/c1-14(2)11-18(21-3)19(24)23-9-7-17(8-10-23)22-25-13-15-5-4-6-16(20)12-15;/h4-6,12,14,18,21H,7-11,13H2,1-3H3;1H.
What are the key properties of 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride?
1-[4-[(3-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 1-[4-[(3-chlorophenyl)methoxyimino]piperidin-1-yl]-4-methyl-2-(methylamino)pentan-1-one;hydrochloride is sourced from PubChem (CID 87661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).