[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H34N2O4 — CID 28754

IUPAC[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O4/c1-25(2,3)20-9-7-18(8-10-20)17-26-11-13-27(14-12-26)24(28)19-15-21(29-4)23(31-6)22(16-19)30-5/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeySNMTWROJPBGTIB-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.97
Rot. Bonds6

About [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 28754) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID28754
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H34N2O4/c1-25(2,3)20-9-7-18(8-10-20)17-26-11-13-27(14-12-26)24(28)19-15-21(29-4)23(31-6)22(16-19)30-5/h7-10,15-16H,11-14,17H2,1-6H3
InChIKeySNMTWROJPBGTIB-UHFFFAOYSA-N
XLogP3.97
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367991
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
(4-tert-butylphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 18115931
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116501
(3,4-dimethoxyphenyl)-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]methanone
CID 1015165
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280

Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 28754) is [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccc(C(C)(C)C)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is SNMTWROJPBGTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,3)20-9-7-18(8-10-20)17-26-11-13-27(14-12-26)24(28)19-15-21(29-4)23(31-6)22(16-19)30-5/h7-10,15-16H,11-14,17H2,1-6H3.
What are the key properties of [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 426.56 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 28754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).