1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride

C17H22Cl3N3O2 — CID 119441403

IUPAC1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCN(C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)C1CCNCC1.Cl
InChIInChI=1S/C17H21Cl2N3O2.ClH/c1-21(11-4-7-20-8-5-11)16(23)13-6-9-22(17(13)24)12-2-3-14(18)15(19)10-12;/h2-3,10-11,13,20H,4-9H2,1H3;1H
InChIKeyRFKZXQDDZHCMAP-UHFFFAOYSA-N
MW406.74 g/mol
LogP2.98
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride

1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119441403) has the molecular formula C17H22Cl3N3O2 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
PubChem CID119441403
Molecular FormulaC17H22Cl3N3O2
Molecular Weight406.74 g/mol
Exact Mass405.08
IUPAC Name1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
SMILESCN(C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)C1CCNCC1.Cl
InChIInChI=1S/C17H21Cl2N3O2.ClH/c1-21(11-4-7-20-8-5-11)16(23)13-6-9-22(17(13)24)12-2-3-14(18)15(19)10-12;/h2-3,10-11,13,20H,4-9H2,1H3;1H
InChIKeyRFKZXQDDZHCMAP-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride (CID 119441403) is 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride is CN(C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)C1CCNCC1.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is RFKZXQDDZHCMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2.ClH/c1-21(11-4-7-20-8-5-11)16(23)13-6-9-22(17(13)24)12-2-3-14(18)15(19)10-12;/h2-3,10-11,13,20H,4-9H2,1H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride?
1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 406.74 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-methyl-2-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119441403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).