N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide

C22H24ClN3O5 — CID 41391246

IUPACN-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CCN2C(=O)C[C@H](Nc3ccc(NC(C)=O)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C22H24ClN3O5/c1-13(27)24-17-6-5-15(11-16(17)23)25-18-12-21(28)26(22(18)29)9-8-14-4-7-19(30-2)20(10-14)31-3/h4-7,10-11,18,25H,8-9,12H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyGSRZBZKEVAVHDW-SFHVURJKSA-N
MW445.90 g/mol
LogP3.10
Rot. Bonds8

About N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide

N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide (PubChem CID 41391246) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
PubChem CID41391246
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC NameN-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
SMILESCOc1ccc(CCN2C(=O)C[C@H](Nc3ccc(NC(C)=O)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C22H24ClN3O5/c1-13(27)24-17-6-5-15(11-16(17)23)25-18-12-21(28)26(22(18)29)9-8-14-4-7-19(30-2)20(10-14)31-3/h4-7,10-11,18,25H,8-9,12H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyGSRZBZKEVAVHDW-SFHVURJKSA-N
XLogP3.10
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]-4-methoxyphenyl]acetamide
CID 4855014
2-[4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetic acid
CID 2085445
(3R)-1-benzyl-3-(3,4-dimethoxyanilino)pyrrolidine-2,5-dione
CID 51613691
(3S)-3-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-2,5-dione
CID 1119989
(3S)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928103
(3R)-1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylanilino)pyrrolidine-2,5-dione
CID 7928102
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazolidin-2-yl]phenyl]acetamide
CID 3755052
N-[2-fluoro-5-[[(3S)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide
CID 94595764
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2254425
3-(3,4-dimethoxyanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 43636447
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1R)-1-phenylethyl]pyrrolidine-2,5-dione
CID 1119999

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide (CID 41391246) is N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide is COc1ccc(CCN2C(=O)C[C@H](Nc3ccc(NC(C)=O)c(Cl)c3)C2=O)cc1OC.
What is the InChIKey of N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
The InChIKey is GSRZBZKEVAVHDW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-13(27)24-17-6-5-15(11-16(17)23)25-18-12-21(28)26(22(18)29)9-8-14-4-7-19(30-2)20(10-14)31-3/h4-7,10-11,18,25H,8-9,12H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide?
N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide has a molecular weight of 445.90 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 41391246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).