4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C25H28N6O2 — CID 19740960

IUPAC4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCC(=O)n1cc(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C25H28N6O2/c1-4-23(32)31-16-20(14-9-17(2)3)30(25(31)33)15-18-10-12-19(13-11-18)21-7-5-6-8-22(21)24-26-28-29-27-24/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H,26,27,28,29)
InChIKeyVULSHKJEZAFPJI-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.18
Rot. Bonds8

About 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19740960) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID19740960
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCC(=O)n1cc(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O
InChIInChI=1S/C25H28N6O2/c1-4-23(32)31-16-20(14-9-17(2)3)30(25(31)33)15-18-10-12-19(13-11-18)21-7-5-6-8-22(21)24-26-28-29-27-24/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H,26,27,28,29)
InChIKeyVULSHKJEZAFPJI-UHFFFAOYSA-N
XLogP4.18
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one with MolForge

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Related Compounds

4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741319
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
1-(2-cyclohexylacetyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741346
5-chloro-4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740347
3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-1-propanoyl-4-propylimidazol-2-one
CID 67910659
1-butanoyl-4-hexyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740776
5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199
1,4-bis(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740820
1-butan-2-yl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740663
3-butan-2-yl-5-(3-methylbutyl)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19740516
5-fluoro-4-(3-methylbutyl)-1-pentanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740942
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19740960) is 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCC(=O)n1cc(CCC(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1=O.
What is the InChIKey of 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is VULSHKJEZAFPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-23(32)31-16-20(14-9-17(2)3)30(25(31)33)15-18-10-12-19(13-11-18)21-7-5-6-8-22(21)24-26-28-29-27-24/h5-8,10-13,16-17H,4,9,14-15H2,1-3H3,(H,26,27,28,29).
What are the key properties of 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 444.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-1-propanoyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19740960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).