diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate

C25H30N2O6 — CID 10049617

IUPACdiethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
SMILESCCOC(=O)CC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6/c1-4-30-23(28)17-19(24(29)31-5-2)16-18-10-12-20(13-11-18)32-15-14-27(3)25-26-21-8-6-7-9-22(21)33-25/h6-13,19H,4-5,14-17H2,1-3H3
InChIKeyZSFOVIAHTSQPDK-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.02
Rot. Bonds12

About diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate

diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate (PubChem CID 10049617) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
PubChem CID10049617
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Namediethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
SMILESCCOC(=O)CC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)OCC
InChIInChI=1S/C25H30N2O6/c1-4-30-23(28)17-19(24(29)31-5-2)16-18-10-12-20(13-11-18)32-15-14-27(3)25-26-21-8-6-7-9-22(21)33-25/h6-13,19H,4-5,14-17H2,1-3H3
InChIKeyZSFOVIAHTSQPDK-UHFFFAOYSA-N
XLogP4.02
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
CID 23362209
methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
CID 70227478
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
CID 67842008
diethyl (2S)-2-benzylbutanedioate
CID 24748926
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
CID 72975980

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate?
The IUPAC name of diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate (CID 10049617) is diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate.
What is the SMILES notation for diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate?
The canonical SMILES for diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate is CCOC(=O)CC(Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate?
The InChIKey is ZSFOVIAHTSQPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-4-30-23(28)17-19(24(29)31-5-2)16-18-10-12-20(13-11-18)32-15-14-27(3)25-26-21-8-6-7-9-22(21)33-25/h6-13,19H,4-5,14-17H2,1-3H3.
What are the key properties of diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate?
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate has a molecular weight of 454.52 g/mol, XLogP of 4.02, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate is sourced from PubChem (CID 10049617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).