3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one

C17H25N3O2 — CID 119767921

IUPAC3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(CC(=O)N2CCN(C(=O)CC(C)N)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-13-3-5-15(6-4-13)12-17(22)20-9-7-19(8-10-20)16(21)11-14(2)18/h3-6,14H,7-12,18H2,1-2H3
InChIKeyKTMWVIGPEAWIDQ-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.95
Rot. Bonds4

About 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one

3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 119767921) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one
PubChem CID119767921
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(CC(=O)N2CCN(C(=O)CC(C)N)CC2)cc1
InChIInChI=1S/C17H25N3O2/c1-13-3-5-15(6-4-13)12-17(22)20-9-7-19(8-10-20)16(21)11-14(2)18/h3-6,14H,7-12,18H2,1-2H3
InChIKeyKTMWVIGPEAWIDQ-UHFFFAOYSA-N
XLogP0.95
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(2-phenylacetyl)piperazin-1-yl]butan-1-one
CID 119708809
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
N,N-dimethyl-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110365768
2-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 119314467
1-[4-[2-(methylamino)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 119767898
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-[4-[2-(1-hydroxycyclopentyl)acetyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 111432626
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 119314460
1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110666254
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-propylpropanamide
CID 51107206
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113075462

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one (CID 119767921) is 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one is Cc1ccc(CC(=O)N2CCN(C(=O)CC(C)N)CC2)cc1.
What is the InChIKey of 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is KTMWVIGPEAWIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-3-5-15(6-4-13)12-17(22)20-9-7-19(8-10-20)16(21)11-14(2)18/h3-6,14H,7-12,18H2,1-2H3.
What are the key properties of 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one?
3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 303.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 119767921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).