4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one

C28H43N3O2 — CID 89246976

IUPAC4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CCC(=O)N1CCOCC1)Nc1ccc(C(C)(C)C)cc1C(=C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C28H43N3O2/c1-20-16-21(2)19-31(18-20)23(4)25-17-24(28(5,6)7)9-10-26(25)29-22(3)8-11-27(32)30-12-14-33-15-13-30/h9-10,17,20-21,29H,3-4,8,11-16,18-19H2,1-2,5-7H3/t20-,21+
InChIKeyDEKCOLKVCSSZLM-OYRHEFFESA-N
MW453.67 g/mol
LogP5.50
Rot. Bonds7

About 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one

4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one (PubChem CID 89246976) has the molecular formula C28H43N3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one.

Molecular Properties

Compound Name4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
PubChem CID89246976
Molecular FormulaC28H43N3O2
Molecular Weight453.67 g/mol
Exact Mass453.34
IUPAC Name4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
SMILESC=C(CCC(=O)N1CCOCC1)Nc1ccc(C(C)(C)C)cc1C(=C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C28H43N3O2/c1-20-16-21(2)19-31(18-20)23(4)25-17-24(28(5,6)7)9-10-26(25)29-22(3)8-11-27(32)30-12-14-33-15-13-30/h9-10,17,20-21,29H,3-4,8,11-16,18-19H2,1-2,5-7H3/t20-,21+
InChIKeyDEKCOLKVCSSZLM-OYRHEFFESA-N
XLogP5.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one?
The IUPAC name of 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one (CID 89246976) is 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one.
What is the SMILES notation for 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one?
The canonical SMILES for 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one is C=C(CCC(=O)N1CCOCC1)Nc1ccc(C(C)(C)C)cc1C(=C)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one?
The InChIKey is DEKCOLKVCSSZLM-OYRHEFFESA-N. The full InChI is InChI=1S/C28H43N3O2/c1-20-16-21(2)19-31(18-20)23(4)25-17-24(28(5,6)7)9-10-26(25)29-22(3)8-11-27(32)30-12-14-33-15-13-30/h9-10,17,20-21,29H,3-4,8,11-16,18-19H2,1-2,5-7H3/t20-,21+.
What are the key properties of 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one?
4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one has a molecular weight of 453.67 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one is sourced from PubChem (CID 89246976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).