3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile

C26H31N5O2 — CID 143853679

IUPAC3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESC=C/C(=N\c1c(C(=O)C(C)(C)C)c[nH]c1C)c1cccc(N2CCN(C(=O)CC#N)CC2)c1
InChIInChI=1S/C26H31N5O2/c1-6-22(29-24-18(2)28-17-21(24)25(33)26(3,4)5)19-8-7-9-20(16-19)30-12-14-31(15-13-30)23(32)10-11-27/h6-9,16-17,28H,1,10,12-15H2,2-5H3/b29-22+
InChIKeyVVMCUGPBXLPINI-QUPMIFSKSA-N
MW445.57 g/mol
LogP4.42
Rot. Bonds6

About 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile

3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 143853679) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile
PubChem CID143853679
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile
SMILESC=C/C(=N\c1c(C(=O)C(C)(C)C)c[nH]c1C)c1cccc(N2CCN(C(=O)CC#N)CC2)c1
InChIInChI=1S/C26H31N5O2/c1-6-22(29-24-18(2)28-17-21(24)25(33)26(3,4)5)19-8-7-9-20(16-19)30-12-14-31(15-13-30)23(32)10-11-27/h6-9,16-17,28H,1,10,12-15H2,2-5H3/b29-22+
InChIKeyVVMCUGPBXLPINI-QUPMIFSKSA-N
XLogP4.42
TPSA92.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 67369907
3-[4-[[3-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropanenitrile
CID 59541044
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
CID 118565768
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
N-tert-butyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 113152890
2-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56548042
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile (CID 143853679) is 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile is C=C/C(=N\c1c(C(=O)C(C)(C)C)c[nH]c1C)c1cccc(N2CCN(C(=O)CC#N)CC2)c1.
What is the InChIKey of 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is VVMCUGPBXLPINI-QUPMIFSKSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-6-22(29-24-18(2)28-17-21(24)25(33)26(3,4)5)19-8-7-9-20(16-19)30-12-14-31(15-13-30)23(32)10-11-27/h6-9,16-17,28H,1,10,12-15H2,2-5H3/b29-22+.
What are the key properties of 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile?
3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 445.57 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[N-[4-(2,2-dimethylpropanoyl)-2-methyl-1H-pyrrol-3-yl]-C-ethenylcarbonimidoyl]phenyl]piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 143853679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).