1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone

C16H25N3O — CID 62538822

IUPAC1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCN(CCN)CC2)c1
InChIInChI=1S/C16H25N3O/c1-13-3-4-14(2)15(11-13)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,5-10,12,17H2,1-2H3
InChIKeyWQLNMWWJSHQNRZ-UHFFFAOYSA-N
MW275.40 g/mol
LogP0.95
Rot. Bonds4

About 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone

1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone (PubChem CID 62538822) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
PubChem CID62538822
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(CC(=O)N2CCN(CCN)CC2)c1
InChIInChI=1S/C16H25N3O/c1-13-3-4-14(2)15(11-13)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,5-10,12,17H2,1-2H3
InChIKeyWQLNMWWJSHQNRZ-UHFFFAOYSA-N
XLogP0.95
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801365
2-(2,5-dimethylphenyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 92681315
2-(2,5-dimethylphenyl)-1-(4-hydroxyiminopiperidin-1-yl)ethanone
CID 62538187
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 110815318
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
CID 110812883
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 118234205
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 120818565

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone (CID 62538822) is 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(CC(=O)N2CCN(CCN)CC2)c1.
What is the InChIKey of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
The InChIKey is WQLNMWWJSHQNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-3-4-14(2)15(11-13)12-16(20)19-9-7-18(6-5-17)8-10-19/h3-4,11H,5-10,12,17H2,1-2H3.
What are the key properties of 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone?
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone has a molecular weight of 275.40 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 1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 62538822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).