[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone

C29H36N2O2 — CID 21045611

IUPAC[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(C)(C)C)cc1Cc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)o1
InChIInChI=1S/C29H36N2O2/c1-20-10-11-24(29(4,5)6)18-23(20)19-25-12-13-26(33-25)28(32)31-16-14-30(15-17-31)27-21(2)8-7-9-22(27)3/h7-13,18H,14-17,19H2,1-6H3
InChIKeyRAAZTXSGUSCGNZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.06
Rot. Bonds4

About [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone

[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 21045611) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID21045611
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(C)(C)C)cc1Cc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)o1
InChIInChI=1S/C29H36N2O2/c1-20-10-11-24(29(4,5)6)18-23(20)19-25-12-13-26(33-25)28(32)31-16-14-30(15-17-31)27-21(2)8-7-9-22(27)3/h7-13,18H,14-17,19H2,1-6H3
InChIKeyRAAZTXSGUSCGNZ-UHFFFAOYSA-N
XLogP6.06
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 21046324
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 21048374
(4-hydroxy-4-phenylpiperidin-1-yl)-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21045697
[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4537846
[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-[5-[(2,6-dimethylphenyl)sulfanylmethyl]furan-2-yl]methanone
CID 21045639
5-[(5-tert-butyl-2-methylphenyl)methyl]-N-[(2-chloro-6-phenoxyphenyl)methyl]furan-2-carboxamide
CID 21047287
(4-benzylpiperazin-1-yl)-[5-[[tert-butyl-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methanone
CID 42750987
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-[(4-methylphenyl)methylsulfinylmethyl]furan-2-yl]methanone
CID 20899310
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
[5-[(3-methoxyphenoxy)methyl]furan-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325593
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19333468
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
CID 21046343

Frequently Asked Questions

What is the IUPAC name of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone (CID 21045611) is [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C(C)(C)C)cc1Cc1ccc(C(=O)N2CCN(c3c(C)cccc3C)CC2)o1.
What is the InChIKey of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is RAAZTXSGUSCGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-20-10-11-24(29(4,5)6)18-23(20)19-25-12-13-26(33-25)28(32)31-16-14-30(15-17-31)27-21(2)8-7-9-22(27)3/h7-13,18H,14-17,19H2,1-6H3.
What are the key properties of [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone?
[5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 444.62 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-tert-butyl-2-methylphenyl)methyl]furan-2-yl]-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 21045611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).