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

C32H41N3O5 — CID 58603931

IUPACtert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1cccc(N(Cc2ccnc(-c3cc(C)c(OC)c(OC)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H41N3O5/c1-22-17-24(19-29(38-6)30(22)39-7)28-18-23(11-14-33-28)21-35(26-9-8-10-27(20-26)37-5)25-12-15-34(16-13-25)31(36)40-32(2,3)4/h8-11,14,17-20,25H,12-13,15-16,21H2,1-7H3
InChIKeyJLIOCUCDMKXXCI-UHFFFAOYSA-N
MW547.70 g/mol
LogP6.49
Rot. Bonds8

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

tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate (PubChem CID 58603931) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
PubChem CID58603931
Molecular FormulaC32H41N3O5
Molecular Weight547.70 g/mol
Exact Mass547.30
IUPAC Nametert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1cccc(N(Cc2ccnc(-c3cc(C)c(OC)c(OC)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H41N3O5/c1-22-17-24(19-29(38-6)30(22)39-7)28-18-23(11-14-33-28)21-35(26-9-8-10-27(20-26)37-5)25-12-15-34(16-13-25)31(36)40-32(2,3)4/h8-11,14,17-20,25H,12-13,15-16,21H2,1-7H3
InChIKeyJLIOCUCDMKXXCI-UHFFFAOYSA-N
XLogP6.49
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 58603946
tert-butyl 4-[2-methoxy-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557834
tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
CID 142218027
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 142906198
N-(3-methylsulfanylphenyl)-N,1-bis[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 18342996
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
1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 143271859
1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 143271869
tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 18174348

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate (CID 58603931) is tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate is COc1cccc(N(Cc2ccnc(-c3cc(C)c(OC)c(OC)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate?
The InChIKey is JLIOCUCDMKXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-22-17-24(19-29(38-6)30(22)39-7)28-18-23(11-14-33-28)21-35(26-9-8-10-27(20-26)37-5)25-12-15-34(16-13-25)31(36)40-32(2,3)4/h8-11,14,17-20,25H,12-13,15-16,21H2,1-7H3.
What are the key properties of tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate is sourced from PubChem (CID 58603931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).