3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione

C17H20N4O2 — CID 5323610

IUPAC3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
SMILESCC(C)(c1ccccc1)C1NC(=O)C(Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C17H20N4O2/c1-17(2,11-6-4-3-5-7-11)14-16(23)20-13(15(22)21-14)8-12-9-18-10-19-12/h3-7,9-10,13-14H,8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
InChIKeyPQYNAABAKRNLRW-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.91
Rot. Bonds4

About 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione

3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione (PubChem CID 5323610) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
PubChem CID5323610
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
SMILESCC(C)(c1ccccc1)C1NC(=O)C(Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C17H20N4O2/c1-17(2,11-6-4-3-5-7-11)14-16(23)20-13(15(22)21-14)8-12-9-18-10-19-12/h3-7,9-10,13-14H,8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22)
InChIKeyPQYNAABAKRNLRW-UHFFFAOYSA-N
XLogP0.91
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-2-ylmethyl)piperazine-2,5-dione
CID 102308600
(3R,6S)-3-(1H-imidazol-5-ylmethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
CID 38350818
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)-3-methylpiperazine-2,5-dione
CID 11087822
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 22297991
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
3-[(4S)-1-anilino-4-(1H-imidazol-5-ylmethyl)-2-methyl-5-oxoimidazolidin-2-yl]propanoic acid
CID 11439318
(3S,6R,9S,12R,15S,18R)-3-(4-aminobutyl)-9,12,15-tribenzyl-6-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 16664260
(5R)-3-[(1S)-1,2-diphenylethyl]-5-(1H-imidazol-5-ylmethyl)imidazolidine-2,4-dione
CID 15120618

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione (CID 5323610) is 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione is CC(C)(c1ccccc1)C1NC(=O)C(Cc2cnc[nH]2)NC1=O.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione?
The InChIKey is PQYNAABAKRNLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2,11-6-4-3-5-7-11)14-16(23)20-13(15(22)21-14)8-12-9-18-10-19-12/h3-7,9-10,13-14H,8H2,1-2H3,(H,18,19)(H,20,23)(H,21,22).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione?
3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione has a molecular weight of 312.37 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione is sourced from PubChem (CID 5323610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).