ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

C28H33N3O5 — CID 42834873

IUPACethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C28H33N3O5/c1-3-35-28(33)23-12-14-31(15-13-23)27(32)25-20-36-26(29-25)19-30(17-21-8-5-4-6-9-21)18-22-10-7-11-24(16-22)34-2/h4-11,16,20,23H,3,12-15,17-19H2,1-2H3
InChIKeyKOPXHZZPXMYHCT-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.30
Rot. Bonds10

About ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 42834873) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID42834873
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C28H33N3O5/c1-3-35-28(33)23-12-14-31(15-13-23)27(32)25-20-36-26(29-25)19-30(17-21-8-5-4-6-9-21)18-22-10-7-11-24(16-22)34-2/h4-11,16,20,23H,3,12-15,17-19H2,1-2H3
InChIKeyKOPXHZZPXMYHCT-UHFFFAOYSA-N
XLogP4.30
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 46001301
[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 42834872
ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98364656
ethyl 1-[2-[[(3-fluorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000327
ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156755
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl 1-[2-[[(3-phenoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 46000101
ethyl 1-[2-[[(2-methoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42829381
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42833697
ethyl 1-[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 3865870
ethyl 1-[2-(methylaminomethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 3863538

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate (CID 42834873) is ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2coc(CN(Cc3ccccc3)Cc3cccc(OC)c3)n2)CC1.
What is the InChIKey of ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is KOPXHZZPXMYHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-35-28(33)23-12-14-31(15-13-23)27(32)25-20-36-26(29-25)19-30(17-21-8-5-4-6-9-21)18-22-10-7-11-24(16-22)34-2/h4-11,16,20,23H,3,12-15,17-19H2,1-2H3.
What are the key properties of ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42834873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).