1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone

C18H28N4O — CID 119579647

IUPAC1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone
SMILESCC1CN(C(=O)C(c2ccccc2)N2CCN(C)CC2)CCN1
InChIInChI=1S/C18H28N4O/c1-15-14-22(9-8-19-15)18(23)17(16-6-4-3-5-7-16)21-12-10-20(2)11-13-21/h3-7,15,17,19H,8-14H2,1-2H3
InChIKeySZLMHVKSEWJTPR-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.80
Rot. Bonds3

About 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone

1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone (PubChem CID 119579647) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone
PubChem CID119579647
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone
SMILESCC1CN(C(=O)C(c2ccccc2)N2CCN(C)CC2)CCN1
InChIInChI=1S/C18H28N4O/c1-15-14-22(9-8-19-15)18(23)17(16-6-4-3-5-7-16)21-12-10-20(2)11-13-21/h3-7,15,17,19H,8-14H2,1-2H3
InChIKeySZLMHVKSEWJTPR-UHFFFAOYSA-N
XLogP0.80
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylpiperazin-1-yl)-2-phenylethanone
CID 119486223
1-(3-methylpiperazin-1-yl)-2-phenylbutan-1-one;hydrochloride
CID 119579782
1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]piperidine-4-carboxylic acid
CID 119349525
2-(3-methylpiperazin-1-yl)-1-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 83979348
(2S)-2-(2-fluorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 124591150
(2R)-2-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]-2-morpholin-4-ylethanone
CID 124591149
2-(4-methylpiperazin-1-yl)-2-phenyl-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 119453034
(2S)-N-cyclopropyl-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 9033055
1-(4-methylpiperazin-1-yl)-2-piperazin-1-yl-2-pyridin-4-ylethanone
CID 83980013
(3S)-3-methyl-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 166001504
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
[(3R)-3-methylpiperazin-1-yl]-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 166607150

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The IUPAC name of 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone (CID 119579647) is 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone is CC1CN(C(=O)C(c2ccccc2)N2CCN(C)CC2)CCN1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
The InChIKey is SZLMHVKSEWJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-15-14-22(9-8-19-15)18(23)17(16-6-4-3-5-7-16)21-12-10-20(2)11-13-21/h3-7,15,17,19H,8-14H2,1-2H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone?
1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone has a molecular weight of 316.45 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)-2-(4-methylpiperazin-1-yl)-2-phenylethanone is sourced from PubChem (CID 119579647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).