N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide

C17H28N2O — CID 123625863

IUPACN-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide
SMILESC=CC(C)NC(=O)C(C(=CC)C(C)=CC)N1CCCC1
InChIInChI=1S/C17H28N2O/c1-6-13(4)15(8-3)16(19-11-9-10-12-19)17(20)18-14(5)7-2/h6-8,14,16H,2,9-12H2,1,3-5H3,(H,18,20)
InChIKeyWMOROLCXHVXPPL-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds6

About N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide

N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide (PubChem CID 123625863) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide.

Molecular Properties

Compound NameN-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide
PubChem CID123625863
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide
SMILESC=CC(C)NC(=O)C(C(=CC)C(C)=CC)N1CCCC1
InChIInChI=1S/C17H28N2O/c1-6-13(4)15(8-3)16(19-11-9-10-12-19)17(20)18-14(5)7-2/h6-8,14,16H,2,9-12H2,1,3-5H3,(H,18,20)
InChIKeyWMOROLCXHVXPPL-UHFFFAOYSA-N
XLogP3.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide?
The IUPAC name of N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide (CID 123625863) is N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide.
What is the SMILES notation for N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide?
The canonical SMILES for N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide is C=CC(C)NC(=O)C(C(=CC)C(C)=CC)N1CCCC1.
What is the InChIKey of N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide?
The InChIKey is WMOROLCXHVXPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-6-13(4)15(8-3)16(19-11-9-10-12-19)17(20)18-14(5)7-2/h6-8,14,16H,2,9-12H2,1,3-5H3,(H,18,20).
What are the key properties of N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide?
N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide has a molecular weight of 276.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-yl-3-ethylidene-4-methyl-2-pyrrolidin-1-ylhex-4-enamide is sourced from PubChem (CID 123625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).