tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate

C25H34N2O2 — CID 148682433

IUPACtert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate
SMILESCc1cc(C)c(C(=O)OC(C)(C)C)c(C)c1CC1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H34N2O2/c1-17-15-18(2)23(24(28)29-25(4,5)6)19(3)21(17)16-20-10-13-27(14-11-20)22-9-7-8-12-26-22/h7-9,12,15,20H,10-11,13-14,16H2,1-6H3
InChIKeyNRWODMGHOWQXFK-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate

tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate (PubChem CID 148682433) has the molecular formula C25H34N2O2 and a molecular weight of 394.56 g/mol. Its IUPAC name is tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate
PubChem CID148682433
Molecular FormulaC25H34N2O2
Molecular Weight394.56 g/mol
Exact Mass394.26
IUPAC Nametert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate
SMILESCc1cc(C)c(C(=O)OC(C)(C)C)c(C)c1CC1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H34N2O2/c1-17-15-18(2)23(24(28)29-25(4,5)6)19(3)21(17)16-20-10-13-27(14-11-20)22-9-7-8-12-26-22/h7-9,12,15,20H,10-11,13-14,16H2,1-6H3
InChIKeyNRWODMGHOWQXFK-UHFFFAOYSA-N
XLogP5.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate with MolForge

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Related Compounds

2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoic acid
CID 158085610
[(3S)-3-(hydroxymethyl)-4-pyridin-2-ylpiperazin-1-yl]-[2,4,6-trimethyl-3-[(1-pyridazin-3-ylpiperidin-4-yl)methyl]phenyl]methanone
CID 161031497
tert-butyl 4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidine-1-carboxylate;ethane
CID 166113013
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4,6-trimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide;methane
CID 162195113
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
2-(1-pyridin-2-ylpyrrolidin-3-yl)acetic acid
CID 66880578
methyl 3-[(1-pyridin-2-ylpiperidin-4-yl)methoxy]benzoate
CID 90086497
1-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 63845661
2-amino-N-ethyl-2-methyl-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]propanamide;dihydrochloride
CID 119891442
N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]propan-2-amine
CID 62592659
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate?
The IUPAC name of tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate (CID 148682433) is tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate.
What is the SMILES notation for tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate?
The canonical SMILES for tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate is Cc1cc(C)c(C(=O)OC(C)(C)C)c(C)c1CC1CCN(c2ccccn2)CC1.
What is the InChIKey of tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate?
The InChIKey is NRWODMGHOWQXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2/c1-17-15-18(2)23(24(28)29-25(4,5)6)19(3)21(17)16-20-10-13-27(14-11-20)22-9-7-8-12-26-22/h7-9,12,15,20H,10-11,13-14,16H2,1-6H3.
What are the key properties of tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate?
tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate has a molecular weight of 394.56 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,6-trimethyl-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzoate is sourced from PubChem (CID 148682433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).