2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C18H29N3O — CID 109004217

IUPAC2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H29N3O/c1-14-7-6-8-16(15(14)2)20-9-11-21(12-10-20)17(22)13-19-18(3,4)5/h6-8,19H,9-13H2,1-5H3
InChIKeyVJJCHXSWYVJDKE-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.34
Rot. Bonds3

About 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 109004217) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID109004217
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)CNC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H29N3O/c1-14-7-6-8-16(15(14)2)20-9-11-21(12-10-20)17(22)13-19-18(3,4)5/h6-8,19H,9-13H2,1-5H3
InChIKeyVJJCHXSWYVJDKE-UHFFFAOYSA-N
XLogP2.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-propan-2-ylanilino)ethanone
CID 109004243
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]ethanone
CID 109004303
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopentanecarboxamide
CID 38021617

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 109004217) is 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)CNC(C)(C)C)CC2)c1C.
What is the InChIKey of 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is VJJCHXSWYVJDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14-7-6-8-16(15(14)2)20-9-11-21(12-10-20)17(22)13-19-18(3,4)5/h6-8,19H,9-13H2,1-5H3.
What are the key properties of 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 303.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 109004217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).