1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one

C21H27N3O3 — CID 119125549

IUPAC1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNCc2ccc(-c3ccc(C)cc3)o2)CC1
InChIInChI=1S/C21H27N3O3/c1-16-3-5-18(6-4-16)20-8-7-19(27-20)15-22-10-9-21(26)24-13-11-23(12-14-24)17(2)25/h3-8,22H,9-15H2,1-2H3
InChIKeyFXHHHKUTLWYHAZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.43
Rot. Bonds6

About 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one

1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one (PubChem CID 119125549) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one
PubChem CID119125549
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)CCNCc2ccc(-c3ccc(C)cc3)o2)CC1
InChIInChI=1S/C21H27N3O3/c1-16-3-5-18(6-4-16)20-8-7-19(27-20)15-22-10-9-21(26)24-13-11-23(12-14-24)17(2)25/h3-8,22H,9-15H2,1-2H3
InChIKeyFXHHHKUTLWYHAZ-UHFFFAOYSA-N
XLogP2.43
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propanoic acid
CID 120913183
4-(4-acetylpiperazin-1-yl)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-oxobutanamide
CID 9480365
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585147
2-methyl-1-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-2-ol
CID 119128559
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(4-methylphenyl)propanamide
CID 110306324
3-[(4-methylphenyl)methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 109014305
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
2-methyl-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-ol
CID 110905965
3-(benzylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 91054439
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 27041646

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one (CID 119125549) is 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one is CC(=O)N1CCN(C(=O)CCNCc2ccc(-c3ccc(C)cc3)o2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one?
The InChIKey is FXHHHKUTLWYHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-3-5-18(6-4-16)20-8-7-19(27-20)15-22-10-9-21(26)24-13-11-23(12-14-24)17(2)25/h3-8,22H,9-15H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one?
1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[[5-(4-methylphenyl)furan-2-yl]methylamino]propan-1-one is sourced from PubChem (CID 119125549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).