N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

C22H23Cl2N3O3 — CID 108540904

IUPACN-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)CC1=O
InChIInChI=1S/C22H23Cl2N3O3/c1-14(15-5-3-2-4-6-15)27-13-16(11-20(27)28)21(29)25-9-10-26-22(30)18-12-17(23)7-8-19(18)24/h2-8,12,14,16H,9-11,13H2,1H3,(H,25,29)(H,26,30)
InChIKeyNIVCVFHYPXOCPR-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.45
Rot. Bonds7

About N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide

N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 108540904) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID108540904
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC NameN-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)CC1=O
InChIInChI=1S/C22H23Cl2N3O3/c1-14(15-5-3-2-4-6-15)27-13-16(11-20(27)28)21(29)25-9-10-26-22(30)18-12-17(23)7-8-19(18)24/h2-8,12,14,16H,9-11,13H2,1H3,(H,25,29)(H,26,30)
InChIKeyNIVCVFHYPXOCPR-UHFFFAOYSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
N-[2-(2-chloropropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572284
N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540900
5-oxo-1-(1-phenylethyl)-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113183406
6-oxo-N-[2-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]ethyl]-1H-pyridazine-3-carboxamide
CID 108540908
N-(4-chlorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 2964380
(3R)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 95130167
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572255
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9465248
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 95134283
5-oxo-N-[2-(oxolane-2-carbonylamino)ethyl]-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540911

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 108540904) is N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)NCCNC(=O)c2cc(Cl)ccc2Cl)CC1=O.
What is the InChIKey of N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is NIVCVFHYPXOCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-14(15-5-3-2-4-6-15)27-13-16(11-20(27)28)21(29)25-9-10-26-22(30)18-12-17(23)7-8-19(18)24/h2-8,12,14,16H,9-11,13H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide?
N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 448.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,5-dichlorobenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 108540904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).