ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate

C16H26N4O3 — CID 72937047

IUPACethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2ccnc2C(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-23-16(22)19-10-8-18(9-11-19)15(21)13(4)20-7-6-17-14(20)12(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyIYTHXNJQQDRNSD-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.87
Rot. Bonds4

About ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate

ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 72937047) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate
PubChem CID72937047
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Nameethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2ccnc2C(C)C)CC1
InChIInChI=1S/C16H26N4O3/c1-5-23-16(22)19-10-8-18(9-11-19)15(21)13(4)20-7-6-17-14(20)12(2)3/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyIYTHXNJQQDRNSD-UHFFFAOYSA-N
XLogP1.87
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10030012, Example 11
CID 78318801
2-[4-[(1-Methylimidazol-2-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53559966
2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53559979
1-(4-Ethylpiperazin-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 53566133
2-[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 53570699
2-methoxyethyl 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate
CID 70775664
2-[Cyclopropyl(methyl)amino]-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 72141972
N-(2-acetamidoethyl)-2-[3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 72144067
2-(2-isopropyl-1H-imidazol-1-yl)-N-(tetrahydro-2H-pyran-4-yl)propanamide
CID 72858484
2-{4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}pyrazine
CID 72880468
1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(methylsulfonyl)piperazine
CID 72907974
2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 75369808

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate (CID 72937047) is ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2ccnc2C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is IYTHXNJQQDRNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-5-23-16(22)19-10-8-18(9-11-19)15(21)13(4)20-7-6-17-14(20)12(2)3/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 72937047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).