ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate

C24H35N3O5 — CID 93221962

IUPACethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN([C@@H](C(=O)Nc2cccc(OC)c2)C2CCCC2)CC1
InChIInChI=1S/C24H35N3O5/c1-3-32-22(29)12-11-21(28)26-13-15-27(16-14-26)23(18-7-4-5-8-18)24(30)25-19-9-6-10-20(17-19)31-2/h6,9-10,17-18,23H,3-5,7-8,11-16H2,1-2H3,(H,25,30)/t23-/m1/s1
InChIKeyIKXDUTNUGXWJFA-HSZRJFAPSA-N
MW445.56 g/mol
LogP2.68
Rot. Bonds9

About ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 93221962) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID93221962
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nameethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN([C@@H](C(=O)Nc2cccc(OC)c2)C2CCCC2)CC1
InChIInChI=1S/C24H35N3O5/c1-3-32-22(29)12-11-21(28)26-13-15-27(16-14-26)23(18-7-4-5-8-18)24(30)25-19-9-6-10-20(17-19)31-2/h6,9-10,17-18,23H,3-5,7-8,11-16H2,1-2H3,(H,25,30)/t23-/m1/s1
InChIKeyIKXDUTNUGXWJFA-HSZRJFAPSA-N
XLogP2.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-2-cyclopentyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 93221957
ethyl 4-[4-[2-(1,3-benzodioxol-5-ylamino)-1-cyclopentyl-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate
CID 46027631
ethyl 4-[4-[(1S)-1-cyclopentyl-2-oxo-2-(2-phenylethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 93209412
ethyl 4-[4-[1-cyclopentyl-2-oxo-2-(pyridin-4-ylmethylamino)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42842419
(2R)-2-cyclopentyl-2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 93221771
(2R)-2-cyclopentyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-propylacetamide
CID 93209459
(2S)-2-cyclopentyl-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-propylacetamide
CID 93209461
ethyl 4-[2-(3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 109003882
(2S)-N-(4-acetamidophenyl)-2-cyclopentyl-2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]acetamide
CID 93222166
2-cyclopentyl-N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 42843651
2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentyl-N-(3,5-dimethoxyphenyl)acetamide
CID 46027506
2-cyclopentyl-N-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 46027386

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate (CID 93221962) is ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN([C@@H](C(=O)Nc2cccc(OC)c2)C2CCCC2)CC1.
What is the InChIKey of ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IKXDUTNUGXWJFA-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-3-32-22(29)12-11-21(28)26-13-15-27(16-14-26)23(18-7-4-5-8-18)24(30)25-19-9-6-10-20(17-19)31-2/h6,9-10,17-18,23H,3-5,7-8,11-16H2,1-2H3,(H,25,30)/t23-/m1/s1.
What are the key properties of ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 445.56 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1R)-1-cyclopentyl-2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 93221962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).