ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate

C20H29N3O4 — CID 108950332

IUPACethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29N3O4/c1-5-27-19(26)23-12-10-22(11-13-23)18(25)14-17(24)21-16-8-6-15(7-9-16)20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,21,24)
InChIKeyCINIEBAQQPYRPD-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.61
Rot. Bonds4

About ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108950332) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108950332
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H29N3O4/c1-5-27-19(26)23-12-10-22(11-13-23)18(25)14-17(24)21-16-8-6-15(7-9-16)20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,21,24)
InChIKeyCINIEBAQQPYRPD-UHFFFAOYSA-N
XLogP2.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 55351259
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-[3-[(5-hydroxynaphthalen-2-yl)amino]-3-oxopropanoyl]piperazine-1-carboxylate
CID 22184957
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108950332) is ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is CINIEBAQQPYRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-27-19(26)23-12-10-22(11-13-23)18(25)14-17(24)21-16-8-6-15(7-9-16)20(2,3)4/h6-9H,5,10-14H2,1-4H3,(H,21,24).
What are the key properties of ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108950332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).