2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

C26H33FN4O — CID 89175328

IUPAC2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESC=C/C=C(\N)c1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O/c1-4-10-23(28)21-13-14-24(22(27)19-21)30-15-17-31(18-16-30)25(20-11-8-7-9-12-20)26(32)29(5-2)6-3/h4,7-14,19,25H,1,5-6,15-18,28H2,2-3H3/b23-10-
InChIKeyJZNDWHNRSFNYLH-RMORIDSASA-N
MW436.58 g/mol
LogP4.04
Rot. Bonds8

About 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide

2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (PubChem CID 89175328) has the molecular formula C26H33FN4O and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
PubChem CID89175328
Molecular FormulaC26H33FN4O
Molecular Weight436.58 g/mol
Exact Mass436.26
IUPAC Name2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
SMILESC=C/C=C(\N)c1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C26H33FN4O/c1-4-10-23(28)21-13-14-24(22(27)19-21)30-15-17-31(18-16-30)25(20-11-8-7-9-12-20)26(32)29(5-2)6-3/h4,7-14,19,25H,1,5-6,15-18,28H2,2-3H3/b23-10-
InChIKeyJZNDWHNRSFNYLH-RMORIDSASA-N
XLogP4.04
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The IUPAC name of 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide (CID 89175328) is 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide.
What is the SMILES notation for 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The canonical SMILES for 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is C=C/C=C(\N)c1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
The InChIKey is JZNDWHNRSFNYLH-RMORIDSASA-N. The full InChI is InChI=1S/C26H33FN4O/c1-4-10-23(28)21-13-14-24(22(27)19-21)30-15-17-31(18-16-30)25(20-11-8-7-9-12-20)26(32)29(5-2)6-3/h4,7-14,19,25H,1,5-6,15-18,28H2,2-3H3/b23-10-.
What are the key properties of 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide?
2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide has a molecular weight of 436.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1Z)-1-aminobuta-1,3-dienyl]-2-fluorophenyl]piperazin-1-yl]-N,N-diethyl-2-phenylacetamide is sourced from PubChem (CID 89175328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).