3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide

C17H31N3O3 — CID 132776771

IUPAC3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
SMILESCOC1(CCC(=O)N(C)C)CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C17H31N3O3/c1-18(2)12-6-8-16(22)20-13-7-10-17(14-20,23-5)11-9-15(21)19(3)4/h6,8H,7,9-14H2,1-5H3/b8-6+
InChIKeyWUSQNVOIUZDCKP-SOFGYWHQSA-N
MW325.45 g/mol
LogP0.98
Rot. Bonds7

About 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide

3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide (PubChem CID 132776771) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
PubChem CID132776771
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
SMILESCOC1(CCC(=O)N(C)C)CCCN(C(=O)/C=C/CN(C)C)C1
InChIInChI=1S/C17H31N3O3/c1-18(2)12-6-8-16(22)20-13-7-10-17(14-20,23-5)11-9-15(21)19(3)4/h6,8H,7,9-14H2,1-5H3/b8-6+
InChIKeyWUSQNVOIUZDCKP-SOFGYWHQSA-N
XLogP0.98
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]propanamide
CID 129591812
3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]propanamide
CID 129591815
3-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-hydroxypiperidin-3-yl]-N-methylpropanamide
CID 129592706
3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-hydroxypiperidin-3-yl]-N-methylpropanamide
CID 129592707
3-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-hydroxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 129592924
3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-hydroxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 129592925
3-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 129593000
3-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide
CID 129593001
3-[(3R)-3-methoxy-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperidin-3-yl]propanamide
CID 129593505
3-[(3S)-3-methoxy-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperidin-3-yl]propanamide
CID 129593507
3-[(3R)-3-methoxy-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperidin-3-yl]-N,N-dimethylpropanamide
CID 129594079
3-[(3S)-3-methoxy-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperidin-3-yl]-N,N-dimethylpropanamide
CID 129594080

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide (CID 132776771) is 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide is COC1(CCC(=O)N(C)C)CCCN(C(=O)/C=C/CN(C)C)C1.
What is the InChIKey of 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide?
The InChIKey is WUSQNVOIUZDCKP-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-18(2)12-6-8-16(22)20-13-7-10-17(14-20,23-5)11-9-15(21)19(3)4/h6,8H,7,9-14H2,1-5H3/b8-6+.
What are the key properties of 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide?
3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide has a molecular weight of 325.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-4-(dimethylamino)but-2-enoyl]-3-methoxypiperidin-3-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 132776771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).