tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C31H38BrN3O4 — CID 58603946

IUPACtert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1OC
InChIInChI=1S/C31H38BrN3O4/c1-21-17-23(19-28(37-5)29(21)38-6)27-18-22(11-14-33-27)20-35(25-9-7-24(32)8-10-25)26-12-15-34(16-13-26)30(36)39-31(2,3)4/h7-11,14,17-19,26H,12-13,15-16,20H2,1-6H3
InChIKeyWWSZUKBSRUJRGV-UHFFFAOYSA-N
MW596.57 g/mol
LogP7.24
Rot. Bonds7

About tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 58603946) has the molecular formula C31H38BrN3O4 and a molecular weight of 596.57 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID58603946
Molecular FormulaC31H38BrN3O4
Molecular Weight596.57 g/mol
Exact Mass595.20
IUPAC Nametert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCOc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1OC
InChIInChI=1S/C31H38BrN3O4/c1-21-17-23(19-28(37-5)29(21)38-6)27-18-22(11-14-33-27)20-35(25-9-7-24(32)8-10-25)26-12-15-34(16-13-26)30(36)39-31(2,3)4/h7-11,14,17-19,26H,12-13,15-16,20H2,1-6H3
InChIKeyWWSZUKBSRUJRGV-UHFFFAOYSA-N
XLogP7.24
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
CID 58603931
tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
CID 142218027
tert-butyl 4-[2-methoxy-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557834
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906120
N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174323
N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-1-[[3-methyl-6-(3,4,5-trimethoxyphenyl)-2,3-dihydropyridin-4-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 142818330
N-(4-bromophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352421
N-(4-methoxyphenyl)-1-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18174095
N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine
CID 142818189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 58603946) is tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is COc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1OC.
What is the InChIKey of tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is WWSZUKBSRUJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BrN3O4/c1-21-17-23(19-28(37-5)29(21)38-6)27-18-22(11-14-33-27)20-35(25-9-7-24(32)8-10-25)26-12-15-34(16-13-26)30(36)39-31(2,3)4/h7-11,14,17-19,26H,12-13,15-16,20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 596.57 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 58603946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).