ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate

C24H35N3O4 — CID 3578516

IUPACethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C24H35N3O4/c1-2-31-24(30)14-12-22(28)25-20-8-10-21(11-9-20)26-15-17-27(18-16-26)23(29)13-7-19-5-3-4-6-19/h8-11,19H,2-7,12-18H2,1H3,(H,25,28)
InChIKeyDTAXMVLDJVLSGN-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.59
Rot. Bonds9

About ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate

ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate (PubChem CID 3578516) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
PubChem CID3578516
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nameethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C24H35N3O4/c1-2-31-24(30)14-12-22(28)25-20-8-10-21(11-9-20)26-15-17-27(18-16-26)23(29)13-7-19-5-3-4-6-19/h8-11,19H,2-7,12-18H2,1H3,(H,25,28)
InChIKeyDTAXMVLDJVLSGN-UHFFFAOYSA-N
XLogP3.59
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1056019
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
ethyl 4-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]anilino]-4-oxobutanoate
CID 42768638
3-cyclopentyl-N-[4-[4-[(3R)-3,5,5-trimethylhexanoyl]piperazin-1-yl]phenyl]propanamide
CID 1056160
3-cyclohexyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 7409256
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 1056022
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-naphthalen-1-ylurea
CID 1056375
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate (CID 3578516) is ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate?
The InChIKey is DTAXMVLDJVLSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-2-31-24(30)14-12-22(28)25-20-8-10-21(11-9-20)26-15-17-27(18-16-26)23(29)13-7-19-5-3-4-6-19/h8-11,19H,2-7,12-18H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate?
ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate has a molecular weight of 429.56 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 3578516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).