[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate

C22H26N2O5 — CID 27891782

IUPAC[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15-12-16(24-10-4-5-11-24)6-9-19(15)23-21(25)14-29-22(26)18-8-7-17(27-2)13-20(18)28-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyUBNQUZJGFIHYPE-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.41
Rot. Bonds7

About [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate

[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 27891782) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID27891782
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-15-12-16(24-10-4-5-11-24)6-9-19(15)23-21(25)14-29-22(26)18-8-7-17(27-2)13-20(18)28-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25)
InChIKeyUBNQUZJGFIHYPE-UHFFFAOYSA-N
XLogP3.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.41
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-(azepan-1-yl)anilino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203566
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 27928519
2-(2-aminoethoxy)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 79473039
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 17393416
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
dimethyl 2-[[2-(2,4-dimethoxybenzoyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 2505044
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(2,5-dichloroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505004
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 110362026

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate (CID 27891782) is [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCC3)cc2C)c(OC)c1.
What is the InChIKey of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is UBNQUZJGFIHYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15-12-16(24-10-4-5-11-24)6-9-19(15)23-21(25)14-29-22(26)18-8-7-17(27-2)13-20(18)28-3/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,23,25).
What are the key properties of [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 398.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 27891782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).