tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate

C22H32N2O3 — CID 86898749

IUPACtert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H32N2O3/c1-16-7-8-18(17(2)15-16)9-10-20(25)24-13-11-19(12-14-24)23(6)21(26)27-22(3,4)5/h7-10,15,19H,11-14H2,1-6H3/b10-9+
InChIKeyWOCQGGRLXDKVRK-MDZDMXLPSA-N
MW372.51 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 86898749) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID86898749
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nametert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCc1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C22H32N2O3/c1-16-7-8-18(17(2)15-16)9-10-20(25)24-13-11-19(12-14-24)23(6)21(26)27-22(3,4)5/h7-10,15,19H,11-14H2,1-6H3/b10-9+
InChIKeyWOCQGGRLXDKVRK-MDZDMXLPSA-N
XLogP4.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
1-[3-(2,4-dimethylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74871766
(E)-3-(2,4-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308232
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
(E)-3-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
(E)-3-(2,4-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 51305566
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
tert-butyl N-[1-(2-fluoro-4-hydroxy-5-methylbenzoyl)piperidin-4-yl]-N-methylcarbamate
CID 171905752
3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952500
tert-butyl N-methyl-N-[1-(3-methylfuran-2-carbonyl)pyrrolidin-3-yl]carbamate
CID 71862106
(E)-3-(2,4-dimethylphenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 24618178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate (CID 86898749) is tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate is Cc1ccc(/C=C/C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is WOCQGGRLXDKVRK-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16-7-8-18(17(2)15-16)9-10-20(25)24-13-11-19(12-14-24)23(6)21(26)27-22(3,4)5/h7-10,15,19H,11-14H2,1-6H3/b10-9+.
What are the key properties of tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 372.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 86898749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).