ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

C28H40N4O7 — CID 46001222

IUPACethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2coc(CN(CCN3CCOCC3)Cc3cccc(OC)c3OC)n2)C1
InChIInChI=1S/C28H40N4O7/c1-4-38-28(34)22-8-6-10-32(18-22)27(33)23-20-39-25(29-23)19-31(12-11-30-13-15-37-16-14-30)17-21-7-5-9-24(35-2)26(21)36-3/h5,7,9,20,22H,4,6,8,10-19H2,1-3H3
InChIKeyWBWDKBHBNFWWEJ-UHFFFAOYSA-N
MW544.65 g/mol
LogP2.44
Rot. Bonds12

About ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 46001222) has the molecular formula C28H40N4O7 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID46001222
Molecular FormulaC28H40N4O7
Molecular Weight544.65 g/mol
Exact Mass544.29
IUPAC Nameethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2coc(CN(CCN3CCOCC3)Cc3cccc(OC)c3OC)n2)C1
InChIInChI=1S/C28H40N4O7/c1-4-38-28(34)22-8-6-10-32(18-22)27(33)23-20-39-25(29-23)19-31(12-11-30-13-15-37-16-14-30)17-21-7-5-9-24(35-2)26(21)36-3/h5,7,9,20,22H,4,6,8,10-19H2,1-3H3
InChIKeyWBWDKBHBNFWWEJ-UHFFFAOYSA-N
XLogP2.44
TPSA106.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

ethyl 1-[2-[[(2,4-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833775
ethyl (3S)-1-[2-[[benzyl-[(2-chlorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156760
ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 42833789
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 42833697
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-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98364656
ethyl 1-[2-[[(2,4-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42833130
ethyl (3R)-1-[2-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93156755
ethyl 1-[2-[[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 42831420
ethyl 1-[2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 45247251
ethyl (3R)-1-[2-[[(2,4-dichlorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98439012

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate (CID 46001222) is ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2coc(CN(CCN3CCOCC3)Cc3cccc(OC)c3OC)n2)C1.
What is the InChIKey of ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is WBWDKBHBNFWWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O7/c1-4-38-28(34)22-8-6-10-32(18-22)27(33)23-20-39-25(29-23)19-31(12-11-30-13-15-37-16-14-30)17-21-7-5-9-24(35-2)26(21)36-3/h5,7,9,20,22H,4,6,8,10-19H2,1-3H3.
What are the key properties of ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(2,3-dimethoxyphenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46001222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).