N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride

C17H24Cl3N3O2 — CID 119652751

IUPACN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIInChI=1S/C17H23Cl2N3O2.ClH/c1-17(2,9-20)10-21(3)15(23)12-6-7-22(16(12)24)11-4-5-13(18)14(19)8-11;/h4-5,8,12H,6-7,9-10,20H2,1-3H3;1H
InChIKeyAOEVWQMXTCCSEO-UHFFFAOYSA-N
MW408.76 g/mol
LogP3.21
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride

N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119652751) has the molecular formula C17H24Cl3N3O2 and a molecular weight of 408.76 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID119652751
Molecular FormulaC17H24Cl3N3O2
Molecular Weight408.76 g/mol
Exact Mass407.09
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCN(CC(C)(C)CN)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl
InChIInChI=1S/C17H23Cl2N3O2.ClH/c1-17(2,9-20)10-21(3)15(23)12-6-7-22(16(12)24)11-4-5-13(18)14(19)8-11;/h4-5,8,12H,6-7,9-10,20H2,1-3H3;1H
InChIKeyAOEVWQMXTCCSEO-UHFFFAOYSA-N
XLogP3.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 53.21
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 N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride (CID 119652751) is N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride is CN(CC(C)(C)CN)C(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O.Cl.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is AOEVWQMXTCCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2.ClH/c1-17(2,9-20)10-21(3)15(23)12-6-7-22(16(12)24)11-4-5-13(18)14(19)8-11;/h4-5,8,12H,6-7,9-10,20H2,1-3H3;1H.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride?
N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 408.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-1-(3,4-dichlorophenyl)-N-methyl-2-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).