2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C23H31ClN2O5 — CID 42368102

IUPAC2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O
InChIInChI=1S/C23H31ClN2O5/c1-3-25(16-17-8-6-13-31-17)20(27)14-23(18-9-4-5-10-19(18)24)15-21(28)26(22(23)29)11-7-12-30-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3/t17-,23+/m1/s1
InChIKeyGAGVPNFGQSFXGC-HXOBKFHXSA-N
MW450.96 g/mol
LogP2.79
Rot. Bonds10

About 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide

2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 42368102) has the molecular formula C23H31ClN2O5 and a molecular weight of 450.96 g/mol. Its IUPAC name is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID42368102
Molecular FormulaC23H31ClN2O5
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O
InChIInChI=1S/C23H31ClN2O5/c1-3-25(16-17-8-6-13-31-17)20(27)14-23(18-9-4-5-10-19(18)24)15-21(28)26(22(23)29)11-7-12-30-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3/t17-,23+/m1/s1
InChIKeyGAGVPNFGQSFXGC-HXOBKFHXSA-N
XLogP2.79
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

2-[(3R)-1-[2-(dimethylamino)ethyl]-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 42406114
2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
CID 42456455
N-(cyclopropylmethyl)-2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 26277994
N-(cyclobutylmethyl)-2-[(3S)-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 42166765
2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 45184895
2-[(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 26283222
(3R)-3-(2-chlorophenyl)-3-[2-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
CID 42169219
(3R)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279133
(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-3-[2-[(3R)-3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 26279132
2-[(3R)-3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[[(2S)-oxan-2-yl]methyl]acetamide
CID 42189960
2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]-N-ethylacetamide
CID 45173788
2-[(3S)-1-(2-methoxyethyl)-3-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-[(2S)-oxan-2-yl]ethyl]acetamide
CID 42192325

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 42368102) is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCN(C[C@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CCCOC)C1=O.
What is the InChIKey of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GAGVPNFGQSFXGC-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H31ClN2O5/c1-3-25(16-17-8-6-13-31-17)20(27)14-23(18-9-4-5-10-19(18)24)15-21(28)26(22(23)29)11-7-12-30-2/h4-5,9-10,17H,3,6-8,11-16H2,1-2H3/t17-,23+/m1/s1.
What are the key properties of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 450.96 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 42368102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).