methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate

C27H36N2O4 — CID 56945266

IUPACmethyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)OC)cc1)c1nc2ccccc2o1
InChIInChI=1S/C27H36N2O4/c1-5-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(2,3)25(30)31-4/h9-10,12-17H,5-8,11,18-20H2,1-4H3
InChIKeySPZUCMVOJSMPSN-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.18
Rot. Bonds13

About methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate

methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 56945266) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID56945266
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Namemethyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(CCc1ccc(OC(C)(C)C(=O)OC)cc1)c1nc2ccccc2o1
InChIInChI=1S/C27H36N2O4/c1-5-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(2,3)25(30)31-4/h9-10,12-17H,5-8,11,18-20H2,1-4H3
InChIKeySPZUCMVOJSMPSN-UHFFFAOYSA-N
XLogP6.18
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
CID 91928423
3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
CID 21055031
4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 164613167
2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055016
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
CID 58678518
methyl 3-[1,3-benzoxazol-2-yl(ethyl)amino]propanoate
CID 62007408
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
CID 143267998
2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055013
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one
CID 21055028
3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one
CID 21055025

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate (CID 56945266) is methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate is CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)OC)cc1)c1nc2ccccc2o1.
What is the InChIKey of methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is SPZUCMVOJSMPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(2,3)25(30)31-4/h9-10,12-17H,5-8,11,18-20H2,1-4H3.
What are the key properties of methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate?
methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 452.60 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 56945266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).