1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one

C21H33N3O2 — CID 110407634

IUPAC1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(C(=O)N2CCN(C(=O)CCN(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C21H33N3O2/c1-16(2)20(18-8-6-17(3)7-9-18)21(26)24-14-12-23(13-15-24)19(25)10-11-22(4)5/h6-9,16,20H,10-15H2,1-5H3
InChIKeyDVFOQNAUSQUURO-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.36
Rot. Bonds6

About 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one

1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one (PubChem CID 110407634) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
PubChem CID110407634
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(C(=O)N2CCN(C(=O)CCN(C)C)CC2)C(C)C)cc1
InChIInChI=1S/C21H33N3O2/c1-16(2)20(18-8-6-17(3)7-9-18)21(26)24-14-12-23(13-15-24)19(25)10-11-22(4)5/h6-9,16,20H,10-15H2,1-5H3
InChIKeyDVFOQNAUSQUURO-UHFFFAOYSA-N
XLogP2.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(4-methylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]butan-1-one
CID 110619825
3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 110617917
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110603336
ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
CID 110316802
1-(4-acetylpiperazin-1-yl)-3-(dimethylamino)propan-1-one
CID 110603330
3-(dimethylamino)-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110666193
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
3-methyl-2-phenyl-1-piperazin-1-ylbutan-1-one
CID 82086271
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113123942
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
1-[4-[2-amino-2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 120667196

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one (CID 110407634) is 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one is Cc1ccc(C(C(=O)N2CCN(C(=O)CCN(C)C)CC2)C(C)C)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one?
The InChIKey is DVFOQNAUSQUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16(2)20(18-8-6-17(3)7-9-18)21(26)24-14-12-23(13-15-24)19(25)10-11-22(4)5/h6-9,16,20H,10-15H2,1-5H3.
What are the key properties of 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one?
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one has a molecular weight of 359.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 110407634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).