(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide

C25H42N2O2 — CID 24843615

IUPAC(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCCCCN(CCN(C)C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42N2O2/c1-10-11-14-27(16-15-26(8)9)22(28)13-12-19-17-20(24(2,3)4)23(29)21(18-19)25(5,6)7/h12-13,17-18,29H,10-11,14-16H2,1-9H3/b13-12+
InChIKeyMVTCDMCCYVZKHX-OUKQBFOZSA-N
MW402.62 g/mol
LogP5.19
Rot. Bonds8

About (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide

(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 24843615) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
PubChem CID24843615
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
SMILESCCCCN(CCN(C)C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H42N2O2/c1-10-11-14-27(16-15-26(8)9)22(28)13-12-19-17-20(24(2,3)4)23(29)21(18-19)25(5,6)7/h12-13,17-18,29H,10-11,14-16H2,1-9H3/b13-12+
InChIKeyMVTCDMCCYVZKHX-OUKQBFOZSA-N
XLogP5.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 24843615) is (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide is CCCCN(CCN(C)C)C(=O)/C=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?
The InChIKey is MVTCDMCCYVZKHX-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-10-11-14-27(16-15-26(8)9)22(28)13-12-19-17-20(24(2,3)4)23(29)21(18-19)25(5,6)7/h12-13,17-18,29H,10-11,14-16H2,1-9H3/b13-12+.
What are the key properties of (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?
(E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 402.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 24843615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).