1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one

C22H27N3O2 — CID 120629543

IUPAC1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c1-17-10-11-19(23)16-20(17)22(27)25-14-12-24(13-15-25)21(26)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15,23H2,1H3
InChIKeyBMYXHLMFAFEMKL-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one

1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one (PubChem CID 120629543) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
PubChem CID120629543
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one
SMILESCc1ccc(N)cc1C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1
InChIInChI=1S/C22H27N3O2/c1-17-10-11-19(23)16-20(17)22(27)25-14-12-24(13-15-25)21(26)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15,23H2,1H3
InChIKeyBMYXHLMFAFEMKL-UHFFFAOYSA-N
XLogP2.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119444704
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-4-phenylbutan-1-one;hydrochloride
CID 119444703
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 120626340
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640078
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 120629969
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one (CID 120629543) is 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one is Cc1ccc(N)cc1C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one?
The InChIKey is BMYXHLMFAFEMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-10-11-19(23)16-20(17)22(27)25-14-12-24(13-15-25)21(26)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10-11,16H,5,8-9,12-15,23H2,1H3.
What are the key properties of 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one?
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 120629543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).