[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C23H27N3O5 — CID 7837559

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)CC1=O
InChIInChI=1S/C23H27N3O5/c1-15-5-10-20(30-4)19(11-15)26-13-16(12-22(26)28)23(29)31-14-21(27)24-17-6-8-18(9-7-17)25(2)3/h5-11,16H,12-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOQQDAIFYSFZWLN-MRXNPFEDSA-N
MW425.49 g/mol
LogP2.60
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7837559) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7837559
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)CC1=O
InChIInChI=1S/C23H27N3O5/c1-15-5-10-20(30-4)19(11-15)26-13-16(12-22(26)28)23(29)31-14-21(27)24-17-6-8-18(9-7-17)25(2)3/h5-11,16H,12-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyOQQDAIFYSFZWLN-MRXNPFEDSA-N
XLogP2.60
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(4-cyanoanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634577
[2-(4-acetylanilino)-2-oxoethyl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580264
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634433
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8643396
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580333
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
[2-(4-acetylanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546840
[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170741
N-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55798283
(3R)-1-(2,5-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8550882

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7837559) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)CC1=O.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OQQDAIFYSFZWLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-15-5-10-20(30-4)19(11-15)26-13-16(12-22(26)28)23(29)31-14-21(27)24-17-6-8-18(9-7-17)25(2)3/h5-11,16H,12-14H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7837559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).