N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide

C18H23Cl2N3O3 — CID 154874985

IUPACN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)NC(=O)CC1C(=O)N(CCNC(=O)CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C18H23Cl2N3O3/c1-18(2)14(9-15(24)22-18)17(26)23(7-6-21-16(25)10-19)11-12-4-3-5-13(20)8-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFHMLMNQQIZRUBZ-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.94
Rot. Bonds7

About N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide

N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 154874985) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID154874985
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC NameN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)NC(=O)CC1C(=O)N(CCNC(=O)CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C18H23Cl2N3O3/c1-18(2)14(9-15(24)22-18)17(26)23(7-6-21-16(25)10-19)11-12-4-3-5-13(20)8-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyFHMLMNQQIZRUBZ-UHFFFAOYSA-N
XLogP1.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 167777740
N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide
CID 154875064
N-[(3-chlorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 78982133
tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 139930735
2-chloro-N-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)acetamide
CID 39372981
4-acetyl-N-[(3-chlorophenyl)methyl]-N-[2-(prop-2-enoylamino)ethyl]morpholine-2-carboxamide
CID 154875459
N-[(3-chlorophenyl)methyl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 107261420
N-[(3-chlorophenyl)methyl]-N-ethyl-4-methylpiperidine-4-carboxamide
CID 63122209
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
N-(2-aminoethyl)-2-(3-chlorophenyl)acetamide;hydrochloride
CID 119385267
3-[acetyl-[2-(3-chlorophenyl)ethyl]amino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113123194
(2S)-N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)oxolane-2-carboxamide
CID 91662725

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide (CID 154874985) is N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide is CC1(C)NC(=O)CC1C(=O)N(CCNC(=O)CCl)Cc1cccc(Cl)c1.
What is the InChIKey of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FHMLMNQQIZRUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O3/c1-18(2)14(9-15(24)22-18)17(26)23(7-6-21-16(25)10-19)11-12-4-3-5-13(20)8-12/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide?
N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.31 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154874985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).