tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate

C35H45N3O5 — CID 142218027

IUPACtert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
SMILESCCOc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(C4CC4)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C35H45N3O5/c1-7-42-29-12-10-27(11-13-29)38(28-15-18-37(19-16-28)34(39)43-35(2,3)4)23-24-14-17-36-31(20-24)26-21-30(25-8-9-25)33(41-6)32(22-26)40-5/h10-14,17,20-22,25,28H,7-9,15-16,18-19,23H2,1-6H3
InChIKeyZUILSYZUYKPKHX-UHFFFAOYSA-N
MW587.76 g/mol
LogP7.45
Rot. Bonds10

About tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate (PubChem CID 142218027) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
PubChem CID142218027
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Nametert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
SMILESCCOc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(C4CC4)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C35H45N3O5/c1-7-42-29-12-10-27(11-13-29)38(28-15-18-37(19-16-28)34(39)43-35(2,3)4)23-24-14-17-36-31(20-24)26-21-30(25-8-9-25)33(41-6)32(22-26)40-5/h10-14,17,20-22,25,28H,7-9,15-16,18-19,23H2,1-6H3
InChIKeyZUILSYZUYKPKHX-UHFFFAOYSA-N
XLogP7.45
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

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-[N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
CID 58603931
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-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-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 142217715
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
N-(4-chlorophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906194
N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine
CID 142217739
5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
CID 142818250
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-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate (CID 142218027) is tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate is CCOc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(C4CC4)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate?
The InChIKey is ZUILSYZUYKPKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-7-42-29-12-10-27(11-13-29)38(28-15-18-37(19-16-28)34(39)43-35(2,3)4)23-24-14-17-36-31(20-24)26-21-30(25-8-9-25)33(41-6)32(22-26)40-5/h10-14,17,20-22,25,28H,7-9,15-16,18-19,23H2,1-6H3.
What are the key properties of tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 7.45, 10 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-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate is sourced from PubChem (CID 142218027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).