3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide

C22H29N3O — CID 70645937

IUPAC3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
SMILESCc1cccc(NC(=O)c2cc(N3CCNCC3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H29N3O/c1-16-6-5-7-19(12-16)24-21(26)17-13-18(22(2,3)4)15-20(14-17)25-10-8-23-9-11-25/h5-7,12-15,23H,8-11H2,1-4H3,(H,24,26)
InChIKeyOIKJQMNPZRTYJW-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.95
Rot. Bonds3

About 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide

3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide (PubChem CID 70645937) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
PubChem CID70645937
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
SMILESCc1cccc(NC(=O)c2cc(N3CCNCC3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C22H29N3O/c1-16-6-5-7-19(12-16)24-21(26)17-13-18(22(2,3)4)15-20(14-17)25-10-8-23-9-11-25/h5-7,12-15,23H,8-11H2,1-4H3,(H,24,26)
InChIKeyOIKJQMNPZRTYJW-UHFFFAOYSA-N
XLogP3.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
3-methylsulfanyl-5-piperazin-1-yl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 123536467
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70645857
N-(3-methylphenyl)-5-pyrrolidin-1-ylpyridine-3-carboxamide
CID 109225773
3-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 44547277
N-(3-cyanophenyl)-3-piperazin-1-ylbenzamide
CID 28749044
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
N-(3-methylphenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-3-carboxamide
CID 109238727
3-N-tert-butyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109055991

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide (CID 70645937) is 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide is Cc1cccc(NC(=O)c2cc(N3CCNCC3)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide?
The InChIKey is OIKJQMNPZRTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O/c1-16-6-5-7-19(12-16)24-21(26)17-13-18(22(2,3)4)15-20(14-17)25-10-8-23-9-11-25/h5-7,12-15,23H,8-11H2,1-4H3,(H,24,26).
What are the key properties of 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide?
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide has a molecular weight of 351.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 70645937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).