3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione

C20H24N4O4 — CID 175965728

IUPAC3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCOc1cc(Cc2nc(C=C3NC(=O)CNC3=O)c(C(C)C)[nH]2)cc(OC)c1
InChIInChI=1S/C20H24N4O4/c1-11(2)19-15(9-16-20(26)21-10-18(25)23-16)22-17(24-19)7-12-5-13(27-3)8-14(6-12)28-4/h5-6,8-9,11H,7,10H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyUQIVAGOZLHUXEP-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.73
Rot. Bonds6

About 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione

3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (PubChem CID 175965728) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
PubChem CID175965728
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione
SMILESCOc1cc(Cc2nc(C=C3NC(=O)CNC3=O)c(C(C)C)[nH]2)cc(OC)c1
InChIInChI=1S/C20H24N4O4/c1-11(2)19-15(9-16-20(26)21-10-18(25)23-16)22-17(24-19)7-12-5-13(27-3)8-14(6-12)28-4/h5-6,8-9,11H,7,10H2,1-4H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyUQIVAGOZLHUXEP-UHFFFAOYSA-N
XLogP1.73
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione (CID 175965728) is 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is COc1cc(Cc2nc(C=C3NC(=O)CNC3=O)c(C(C)C)[nH]2)cc(OC)c1.
What is the InChIKey of 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
The InChIKey is UQIVAGOZLHUXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-11(2)19-15(9-16-20(26)21-10-18(25)23-16)22-17(24-19)7-12-5-13(27-3)8-14(6-12)28-4/h5-6,8-9,11H,7,10H2,1-4H3,(H,21,26)(H,22,24)(H,23,25).
What are the key properties of 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione?
3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione has a molecular weight of 384.44 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,5-dimethoxyphenyl)methyl]-5-propan-2-yl-1H-imidazol-4-yl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175965728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).