3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

C16H18N4O3 — CID 14185458

IUPAC3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2NC(=O)C(Cc3cnc[nH]3)NC2=O)cc1
InChIInChI=1S/C16H18N4O3/c1-23-12-4-2-10(3-5-12)6-13-15(21)20-14(16(22)19-13)7-11-8-17-9-18-11/h2-5,8-9,13-14H,6-7H2,1H3,(H,17,18)(H,19,22)(H,20,21)
InChIKeyDHLYTKWPULTDTC-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.19
Rot. Bonds5

About 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione

3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 14185458) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID14185458
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
SMILESCOc1ccc(CC2NC(=O)C(Cc3cnc[nH]3)NC2=O)cc1
InChIInChI=1S/C16H18N4O3/c1-23-12-4-2-10(3-5-12)6-13-15(21)20-14(16(22)19-13)7-11-8-17-9-18-11/h2-5,8-9,13-14H,6-7H2,1H3,(H,17,18)(H,19,22)(H,20,21)
InChIKeyDHLYTKWPULTDTC-UHFFFAOYSA-N
XLogP0.19
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 135083948
(3S,6S)-3-(1H-imidazol-5-ylmethyl)-6-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 15282255
(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
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
trans-(3S,10S)-3,10-bis(1H-imidazol-5-ylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 170676916
3-[(5-chlorothiophen-2-yl)methyl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 22297991
3-(1H-imidazol-5-ylmethyl)-6-(2-phenylpropan-2-yl)piperazine-2,5-dione
CID 5323610
(7S,9aR)-7-(1H-imidazol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126462034
3-(3,3-difluorocyclobutyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 167807020
(8S)-8-[(4-methoxyphenyl)methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 131931832

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione (CID 14185458) is 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is COc1ccc(CC2NC(=O)C(Cc3cnc[nH]3)NC2=O)cc1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is DHLYTKWPULTDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-23-12-4-2-10(3-5-12)6-13-15(21)20-14(16(22)19-13)7-11-8-17-9-18-11/h2-5,8-9,13-14H,6-7H2,1H3,(H,17,18)(H,19,22)(H,20,21).
What are the key properties of 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione?
3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 314.35 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 14185458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).