2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

C22H33N5O2 — CID 57442950

IUPAC2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1N
InChIInChI=1S/C22H33N5O2/c1-17-4-2-7-19(21(17)23)22(29)27-10-8-24(9-11-27)16-20(28)26-14-12-25(13-15-26)18-5-3-6-18/h2,4,7,18H,3,5-6,8-16,23H2,1H3
InChIKeyKVRBWRMSTXSXCF-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone

2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (PubChem CID 57442950) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
PubChem CID57442950
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
SMILESCc1cccc(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1N
InChIInChI=1S/C22H33N5O2/c1-17-4-2-7-19(21(17)23)22(29)27-10-8-24(9-11-27)16-20(28)26-14-12-25(13-15-26)18-5-3-6-18/h2,4,7,18H,3,5-6,8-16,23H2,1H3
InChIKeyKVRBWRMSTXSXCF-UHFFFAOYSA-N
XLogP1.03
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]ethanone
CID 57442807
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 58826275
1-(4-cyclopentylpiperazin-1-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 57442352
2-(4-cyclohexylpiperazin-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 134483239
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4,5-dimethylfuran-2-carbonyl)piperazin-1-yl]ethanone
CID 57442857
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 57442462
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4-fluoropyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 58826314
2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone
CID 57442537
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 57442735
(2-amino-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133107
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 57442873
1-(4-cyclobutylpiperazin-1-yl)-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 57442744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone (CID 57442950) is 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is Cc1cccc(C(=O)N2CCN(CC(=O)N3CCN(C4CCC4)CC3)CC2)c1N.
What is the InChIKey of 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
The InChIKey is KVRBWRMSTXSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-17-4-2-7-19(21(17)23)22(29)27-10-8-24(9-11-27)16-20(28)26-14-12-25(13-15-26)18-5-3-6-18/h2,4,7,18H,3,5-6,8-16,23H2,1H3.
What are the key properties of 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone?
2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone has a molecular weight of 399.54 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-3-methylbenzoyl)piperazin-1-yl]-1-(4-cyclobutylpiperazin-1-yl)ethanone is sourced from PubChem (CID 57442950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).