2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide

C20H36N4O2 — CID 166115244

IUPAC2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide
SMILESC=CNCCC1(CCN(C)C(C(N)=O)C(C)C)CCCN(C(=O)C=C)C1
InChIInChI=1S/C20H36N4O2/c1-6-17(25)24-13-8-9-20(15-24,10-12-22-7-2)11-14-23(5)18(16(3)4)19(21)26/h6-7,16,18,22H,1-2,8-15H2,3-5H3,(H2,21,26)
InChIKeyFZPQZYVYHQQSLR-UHFFFAOYSA-N
MW364.53 g/mol
LogP1.74
Rot. Bonds11

About 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide

2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide (PubChem CID 166115244) has the molecular formula C20H36N4O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide
PubChem CID166115244
Molecular FormulaC20H36N4O2
Molecular Weight364.53 g/mol
Exact Mass364.28
IUPAC Name2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide
SMILESC=CNCCC1(CCN(C)C(C(N)=O)C(C)C)CCCN(C(=O)C=C)C1
InChIInChI=1S/C20H36N4O2/c1-6-17(25)24-13-8-9-20(15-24,10-12-22-7-2)11-14-23(5)18(16(3)4)19(21)26/h6-7,16,18,22H,1-2,8-15H2,3-5H3,(H2,21,26)
InChIKeyFZPQZYVYHQQSLR-UHFFFAOYSA-N
XLogP1.74
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide?
The IUPAC name of 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide (CID 166115244) is 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide?
The canonical SMILES for 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide is C=CNCCC1(CCN(C)C(C(N)=O)C(C)C)CCCN(C(=O)C=C)C1.
What is the InChIKey of 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide?
The InChIKey is FZPQZYVYHQQSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2/c1-6-17(25)24-13-8-9-20(15-24,10-12-22-7-2)11-14-23(5)18(16(3)4)19(21)26/h6-7,16,18,22H,1-2,8-15H2,3-5H3,(H2,21,26).
What are the key properties of 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide?
2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide has a molecular weight of 364.53 g/mol, XLogP of 1.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(ethenylamino)ethyl]-1-prop-2-enoylpiperidin-3-yl]ethyl-methylamino]-3-methylbutanamide is sourced from PubChem (CID 166115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).