N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide

C21H29Cl2N3O3 — CID 123571216

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)/C(=N/CCOC(C)C)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,25,27)/b24-19-
InChIKeyJTBDKXJGSJFVGY-CLCOLTQESA-N
MW442.39 g/mol
LogP3.39
Rot. Bonds10

About N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide (PubChem CID 123571216) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
PubChem CID123571216
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)/C(=N/CCOC(C)C)C1=O
InChIInChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,25,27)/b24-19-
InChIKeyJTBDKXJGSJFVGY-CLCOLTQESA-N
XLogP3.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-1-(2-methylbutyl)-4,5-dioxopyrrolidine-3-carboxamide
CID 123893060
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71544118
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
CID 123925106
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544340
1-ethyl-4,5-dioxo-N-(3-quinolin-3-ylpropyl)pyrrolidine-3-carboxamide
CID 123869454
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(diethylamino)propyl]-4-hydroxy-5-oxopyrrolidine-3-carboxamide
CID 123947030
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123183712
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-(2-phenoxyethyl)-2H-pyrrole-3-carboxamide
CID 71515507

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide (CID 123571216) is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide is CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)/C(=N/CCOC(C)C)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide?
The InChIKey is JTBDKXJGSJFVGY-CLCOLTQESA-N. The full InChI is InChI=1S/C21H29Cl2N3O3/c1-4-26-13-16(19(21(26)28)24-10-11-29-14(2)3)20(27)25-9-5-6-15-7-8-17(22)18(23)12-15/h7-8,12,14,16H,4-6,9-11,13H2,1-3H3,(H,25,27)/b24-19-.
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide has a molecular weight of 442.39 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide is sourced from PubChem (CID 123571216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).