4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile

C24H35N5O — CID 142015789

IUPAC4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCCC(C)(CC)C(=O)N1CCN(Cc2cncn2CC2=CCC(C)(C#N)C=C2)CC1
InChIInChI=1S/C24H35N5O/c1-5-24(4,6-2)22(30)28-13-11-27(12-14-28)17-21-15-26-19-29(21)16-20-7-9-23(3,18-25)10-8-20/h7-9,15,19H,5-6,10-14,16-17H2,1-4H3
InChIKeyWXWPHWLBFIIWIM-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.77
Rot. Bonds7

About 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile

4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 142015789) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID142015789
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCCC(C)(CC)C(=O)N1CCN(Cc2cncn2CC2=CCC(C)(C#N)C=C2)CC1
InChIInChI=1S/C24H35N5O/c1-5-24(4,6-2)22(30)28-13-11-27(12-14-28)17-21-15-26-19-29(21)16-20-7-9-23(3,18-25)10-8-20/h7-9,15,19H,5-6,10-14,16-17H2,1-4H3
InChIKeyWXWPHWLBFIIWIM-UHFFFAOYSA-N
XLogP3.77
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile (CID 142015789) is 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile is CCC(C)(CC)C(=O)N1CCN(Cc2cncn2CC2=CCC(C)(C#N)C=C2)CC1.
What is the InChIKey of 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WXWPHWLBFIIWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-5-24(4,6-2)22(30)28-13-11-27(12-14-28)17-21-15-26-19-29(21)16-20-7-9-23(3,18-25)10-8-20/h7-9,15,19H,5-6,10-14,16-17H2,1-4H3.
What are the key properties of 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile?
4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 409.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(2-ethyl-2-methylbutanoyl)piperazin-1-yl]methyl]imidazol-1-yl]methyl]-1-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 142015789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).