ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

C20H31N3O3 — CID 55351259

IUPACethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O3/c1-6-26-19(25)23-13-11-22(12-14-23)15(2)18(24)21-17-9-7-16(8-10-17)20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,21,24)
InChIKeyWZQNZXQEUIINQG-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 55351259) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID55351259
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Nameethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31N3O3/c1-6-26-19(25)23-13-11-22(12-14-23)15(2)18(24)21-17-9-7-16(8-10-17)20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,21,24)
InChIKeyWZQNZXQEUIINQG-UHFFFAOYSA-N
XLogP3.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(4-tert-butylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950332
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235
ethyl 4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]piperazine-1-carboxylate
CID 9431131
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 46631043
ethyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 109003626
ethyl 4-[(2R)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 8932063
ethyl 4-(2-piperidin-1-ylpropanoylamino)benzoate chloride
CID 53428809
ethyl 4-(1-methoxy-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 3788456
ethyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 40525482
ethyl 4-[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperazine-1-carboxylate
CID 9431113
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 55351259) is ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is WZQNZXQEUIINQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-6-26-19(25)23-13-11-22(12-14-23)15(2)18(24)21-17-9-7-16(8-10-17)20(3,4)5/h7-10,15H,6,11-14H2,1-5H3,(H,21,24).
What are the key properties of ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 55351259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).