(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone

C23H29N3O — CID 70645857

IUPAC(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H29N3O/c1-23(2,3)20-12-19(13-21(14-20)25-10-8-24-9-11-25)22(27)26-15-17-6-4-5-7-18(17)16-26/h4-7,12-14,24H,8-11,15-16H2,1-3H3
InChIKeyKKOLRVCWGIONRG-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.55
Rot. Bonds2

About (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone

(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 70645857) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID70645857
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H29N3O/c1-23(2,3)20-12-19(13-21(14-20)25-10-8-24-9-11-25)22(27)26-15-17-6-4-5-7-18(17)16-26/h4-7,12-14,24H,8-11,15-16H2,1-3H3
InChIKeyKKOLRVCWGIONRG-UHFFFAOYSA-N
XLogP3.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110473575
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide
CID 70645838
3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
CID 70645846
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938
(3,5-ditert-butyl-4-hydroxyphenyl)-piperazin-1-ylmethanone
CID 14300314
1,3-dihydroisoindol-2-yl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanone
CID 50973577
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
1-piperazin-1-yl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethane-1,2-dione
CID 63153451

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone (CID 70645857) is (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone is CC(C)(C)c1cc(C(=O)N2Cc3ccccc3C2)cc(N2CCNCC2)c1.
What is the InChIKey of (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is KKOLRVCWGIONRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-23(2,3)20-12-19(13-21(14-20)25-10-8-24-9-11-25)22(27)26-15-17-6-4-5-7-18(17)16-26/h4-7,12-14,24H,8-11,15-16H2,1-3H3.
What are the key properties of (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone?
(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 363.51 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 70645857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).