(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide

C21H37FN2O2 — CID 130183009

IUPAC(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide
SMILESC/C=C(\C=C(/CC)CN(CCCCF)C(C)=O)C(=O)N(CCC)CCC
InChIInChI=1S/C21H37FN2O2/c1-6-13-23(14-7-2)21(26)20(9-4)16-19(8-3)17-24(18(5)25)15-11-10-12-22/h9,16H,6-8,10-15,17H2,1-5H3/b19-16+,20-9+
InChIKeyZZGCFIXJQWSFPC-WQBGIHHKSA-N
MW368.54 g/mol
LogP4.52
Rot. Bonds13

About (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide

(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide (PubChem CID 130183009) has the molecular formula C21H37FN2O2 and a molecular weight of 368.54 g/mol. Its IUPAC name is (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide.

Molecular Properties

Compound Name(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide
PubChem CID130183009
Molecular FormulaC21H37FN2O2
Molecular Weight368.54 g/mol
Exact Mass368.28
IUPAC Name(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide
SMILESC/C=C(\C=C(/CC)CN(CCCCF)C(C)=O)C(=O)N(CCC)CCC
InChIInChI=1S/C21H37FN2O2/c1-6-13-23(14-7-2)21(26)20(9-4)16-19(8-3)17-24(18(5)25)15-11-10-12-22/h9,16H,6-8,10-15,17H2,1-5H3/b19-16+,20-9+
InChIKeyZZGCFIXJQWSFPC-WQBGIHHKSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide?
The IUPAC name of (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide (CID 130183009) is (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide.
What is the SMILES notation for (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide?
The canonical SMILES for (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide is C/C=C(\C=C(/CC)CN(CCCCF)C(C)=O)C(=O)N(CCC)CCC.
What is the InChIKey of (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide?
The InChIKey is ZZGCFIXJQWSFPC-WQBGIHHKSA-N. The full InChI is InChI=1S/C21H37FN2O2/c1-6-13-23(14-7-2)21(26)20(9-4)16-19(8-3)17-24(18(5)25)15-11-10-12-22/h9,16H,6-8,10-15,17H2,1-5H3/b19-16+,20-9+.
What are the key properties of (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide?
(E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide has a molecular weight of 368.54 g/mol, XLogP of 4.52, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-4-[[acetyl(4-fluorobutyl)amino]methyl]-2-ethylidene-N,N-dipropylhex-3-enamide is sourced from PubChem (CID 130183009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).