4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide

C20H20ClN3O4 — CID 2936381

IUPAC4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide
SMILESCOc1ccc(N2C(=O)CC(NCCNC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H20ClN3O4/c1-28-16-8-6-15(7-9-16)24-18(25)12-17(20(24)27)22-10-11-23-19(26)13-2-4-14(21)5-3-13/h2-9,17,22H,10-12H2,1H3,(H,23,26)
InChIKeyCWRGXIWWEOXZIV-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.00
Rot. Bonds7

About 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide

4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide (PubChem CID 2936381) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide
PubChem CID2936381
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide
SMILESCOc1ccc(N2C(=O)CC(NCCNC(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H20ClN3O4/c1-28-16-8-6-15(7-9-16)24-18(25)12-17(20(24)27)22-10-11-23-19(26)13-2-4-14(21)5-3-13/h2-9,17,22H,10-12H2,1H3,(H,23,26)
InChIKeyCWRGXIWWEOXZIV-UHFFFAOYSA-N
XLogP2.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-2,5-dione
CID 683439
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(4-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167498
(3R)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471055
(3S)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471057
methyl 2-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710173
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylethylamino)pyrrolidine-2,5-dione
CID 3148436
3-[2-(2-chlorophenyl)ethylamino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4106401
(3R)-3-(dodecylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98158192
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015
(3S)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 97290160

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide (CID 2936381) is 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide is COc1ccc(N2C(=O)CC(NCCNC(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide?
The InChIKey is CWRGXIWWEOXZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-28-16-8-6-15(7-9-16)24-18(25)12-17(20(24)27)22-10-11-23-19(26)13-2-4-14(21)5-3-13/h2-9,17,22H,10-12H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide?
4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide has a molecular weight of 401.85 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 2936381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).