3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one

C25H30ClN3O — CID 58425080

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN(CC)CC
InChIInChI=1S/C25H30ClN3O/c1-3-28(4-2)13-14-29-23(27)17-25(24(29)30,20-11-12-20)21-9-5-7-18(15-21)19-8-6-10-22(26)16-19/h5-10,15-16,20,27H,3-4,11-14,17H2,1-2H3/b27-23+
InChIKeyNKORNTRZJDGZMB-SLEBQGDGSA-N
MW423.99 g/mol
LogP5.21
Rot. Bonds8

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one (PubChem CID 58425080) has the molecular formula C25H30ClN3O and a molecular weight of 423.99 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one
PubChem CID58425080
Molecular FormulaC25H30ClN3O
Molecular Weight423.99 g/mol
Exact Mass423.21
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN(CC)CC
InChIInChI=1S/C25H30ClN3O/c1-3-28(4-2)13-14-29-23(27)17-25(24(29)30,20-11-12-20)21-9-5-7-18(15-21)19-8-6-10-22(26)16-19/h5-10,15-16,20,27H,3-4,11-14,17H2,1-2H3/b27-23+
InChIKeyNKORNTRZJDGZMB-SLEBQGDGSA-N
XLogP5.21
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.99
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one (CID 58425080) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCN(CC)CC.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one?
The InChIKey is NKORNTRZJDGZMB-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H30ClN3O/c1-3-28(4-2)13-14-29-23(27)17-25(24(29)30,20-11-12-20)21-9-5-7-18(15-21)19-8-6-10-22(26)16-19/h5-10,15-16,20,27H,3-4,11-14,17H2,1-2H3/b27-23+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one has a molecular weight of 423.99 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-1-[2-(diethylamino)ethyl]-5-iminopyrrolidin-2-one is sourced from PubChem (CID 58425080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).