tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate

C26H38N2O3 — CID 129211811

IUPACtert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(C)cc2C)C1
InChIInChI=1S/C26H38N2O3/c1-9-13-26(8,14-10-2)23(29)27-15-16-28(24(30)31-25(5,6)7)22(18-27)21-12-11-19(3)17-20(21)4/h9-12,17,22H,1-2,13-16,18H2,3-8H3
InChIKeyOIDAFOXYCDOGLZ-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate

tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate (PubChem CID 129211811) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
PubChem CID129211811
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Nametert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
SMILESC=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(C)cc2C)C1
InChIInChI=1S/C26H38N2O3/c1-9-13-26(8,14-10-2)23(29)27-15-16-28(24(30)31-25(5,6)7)22(18-27)21-12-11-19(3)17-20(21)4/h9-12,17,22H,1-2,13-16,18H2,3-8H3
InChIKeyOIDAFOXYCDOGLZ-UHFFFAOYSA-N
XLogP5.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
ditert-butyl 2-(2-bromo-5-methylphenyl)piperazine-1,4-dicarboxylate
CID 171497869
tert-butyl (1S,8aS)-1-(2,4-dimethylphenyl)-6-oxo-7,7-bis(prop-2-enyl)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 121482917
tert-butyl 2-(4-methylthiophen-3-yl)-4-propanoylpiperazine-1-carboxylate
CID 129212044
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
2-methyl-1-[(3S)-3-(2-methyl-4-phenylmethoxyphenyl)piperazin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 129211909
tert-butyl 3-[4-(2,4-dimethylphenyl)piperidin-1-yl]sulfonylazetidine-1-carboxylate
CID 146372997
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl 6-(4-cyano-2-methylphenyl)-2-(dideuteriomethylidene)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046707
tert-butyl (2S)-4-(2-bromo-4-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 168509848
4-[(2-methylpropan-2-yl)oxycarbonyl]-3-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 66711723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate (CID 129211811) is tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate is C=CCC(C)(CC=C)C(=O)N1CCN(C(=O)OC(C)(C)C)C(c2ccc(C)cc2C)C1.
What is the InChIKey of tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
The InChIKey is OIDAFOXYCDOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-9-13-26(8,14-10-2)23(29)27-15-16-28(24(30)31-25(5,6)7)22(18-27)21-12-11-19(3)17-20(21)4/h9-12,17,22H,1-2,13-16,18H2,3-8H3.
What are the key properties of tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate?
tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dimethylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate is sourced from PubChem (CID 129211811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).