1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine

C25H37N3O2 — CID 177108427

IUPAC1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
SMILESCOc1cc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)cnc1OC
InChIInChI=1S/C25H37N3O2/c1-18(2)20-10-8-9-11-21(20)22-17-27(12-13-28(22)25(3,4)5)16-19-14-23(29-6)24(30-7)26-15-19/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3
InChIKeyLJGNDANSVPKUOX-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.88
Rot. Bonds6

About 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine

1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine (PubChem CID 177108427) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
PubChem CID177108427
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
SMILESCOc1cc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)cnc1OC
InChIInChI=1S/C25H37N3O2/c1-18(2)20-10-8-9-11-21(20)22-17-27(12-13-28(22)25(3,4)5)16-19-14-23(29-6)24(30-7)26-15-19/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3
InChIKeyLJGNDANSVPKUOX-UHFFFAOYSA-N
XLogP4.88
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-4-[(4-chlorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108465
1-tert-butyl-4-[(4-fluorophenyl)methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108500
2-[4-tert-butyl-3-(2-propan-2-ylphenyl)piperazin-1-yl]ethanamine
CID 177108408
2-[4-tert-butyl-3-(2-propan-2-ylphenyl)piperazin-1-yl]ethanol
CID 177108416
1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine
CID 177108379
1-tert-butyl-2-[2-(1,1-difluoroethyl)phenyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 177108487
3-[4-[(3-cyclopropyloxy-4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 175865770
2-[4-[(3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491960
2-[4-[(3,5-dimethoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166491947
1-[(2R)-2-(2-methoxyphenyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 124955238
methyl 2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[(2R)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]piperidin-1-yl]benzoate
CID 166799785
2-[(2R)-4-[(7-methoxy-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166492017

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine?
The IUPAC name of 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine (CID 177108427) is 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine is COc1cc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)cnc1OC.
What is the InChIKey of 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine?
The InChIKey is LJGNDANSVPKUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-18(2)20-10-8-9-11-21(20)22-17-27(12-13-28(22)25(3,4)5)16-19-14-23(29-6)24(30-7)26-15-19/h8-11,14-15,18,22H,12-13,16-17H2,1-7H3.
What are the key properties of 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine?
1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine has a molecular weight of 411.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[(5,6-dimethoxy-3-pyridinyl)methyl]-2-(2-propan-2-ylphenyl)piperazine is sourced from PubChem (CID 177108427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).