1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one

C16H22FN3O — CID 109012047

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one
SMILESC=CCNCCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O/c1-2-8-18-9-7-16(21)20-12-10-19(11-13-20)15-6-4-3-5-14(15)17/h2-6,18H,1,7-13H2
InChIKeyIAGDHHXAGDCSLD-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.64
Rot. Bonds6

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one (PubChem CID 109012047) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one
PubChem CID109012047
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one
SMILESC=CCNCCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H22FN3O/c1-2-8-18-9-7-16(21)20-12-10-19(11-13-20)15-6-4-3-5-14(15)17/h2-6,18H,1,7-13H2
InChIKeyIAGDHHXAGDCSLD-UHFFFAOYSA-N
XLogP1.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012792
3-[3-(dimethylamino)propylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109017069
3-[(4-fluorophenyl)methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109021197
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-methoxyethylamino)propan-1-one
CID 109015201
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)methylamino]propan-1-one
CID 109019284
3-(cycloheptylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029809
4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
3-(2,3-dimethylanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029829
3-(2,4-dichloroanilino)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109029884
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 30450778
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one (CID 109012047) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one is C=CCNCCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one?
The InChIKey is IAGDHHXAGDCSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-2-8-18-9-7-16(21)20-12-10-19(11-13-20)15-6-4-3-5-14(15)17/h2-6,18H,1,7-13H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one has a molecular weight of 291.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(prop-2-enylamino)propan-1-one is sourced from PubChem (CID 109012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).