2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide

C21H32N2O2 — CID 156894684

IUPAC2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide
SMILESC=C(C)C(C(=O)NC1CCOCC1)N(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O2/c1-15(2)19(20(24)22-17-11-13-25-14-12-17)23(6)18-9-7-16(8-10-18)21(3,4)5/h7-10,17,19H,1,11-14H2,2-6H3,(H,22,24)
InChIKeyDAYHDLWKOFXHTG-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide

2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide (PubChem CID 156894684) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide
PubChem CID156894684
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide
SMILESC=C(C)C(C(=O)NC1CCOCC1)N(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H32N2O2/c1-15(2)19(20(24)22-17-11-13-25-14-12-17)23(6)18-9-7-16(8-10-18)21(3,4)5/h7-10,17,19H,1,11-14H2,2-6H3,(H,22,24)
InChIKeyDAYHDLWKOFXHTG-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483175
N-(2,4-dimethylphenyl)-N'-[3-(morpholin-4-yl)propyl]ethanediamide
CID 1912438
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
(R)-2-amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45254608
N-(4-cyclohexylphenyl)-2-morpholin-4-ylacetamide
CID 651814
(2S)-N-(cyanomethyl)-4-methyl-2-{[4'-(1-piperazinyl)[1,1'-biphenyl]-4-yl]amino}pentanamide
CID 10111943
2-Amino-4-hydroxy-N-(4-octylphenyl)butanamide
CID 45483181
N-(4-tert-butylphenyl)-4-(tetrahydro-2H-pyran-4-carbonyl)-1,4-diazepane-1-carboxamide
CID 54587373
1-(4-Tert-butylphenyl)-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
CID 71678169
N-(4-methylphenyl)-2-morpholinoacetamide
CID 687267
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 16286120
1-((S)-2-amino-3-methylbutanoyl)-N-((S)-1-((4-ethylphenyl)amino)-1-oxopropan-2-yl)piperidine-4-carboxamide hydrochloride
CID 24747631

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide?
The IUPAC name of 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide (CID 156894684) is 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide is C=C(C)C(C(=O)NC1CCOCC1)N(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide?
The InChIKey is DAYHDLWKOFXHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-15(2)19(20(24)22-17-11-13-25-14-12-17)23(6)18-9-7-16(8-10-18)21(3,4)5/h7-10,17,19H,1,11-14H2,2-6H3,(H,22,24).
What are the key properties of 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide?
2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide has a molecular weight of 344.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylanilino)-3-methyl-N-(oxan-4-yl)but-3-enamide is sourced from PubChem (CID 156894684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).