[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate

C20H20N2O6 — CID 18932273

IUPAC[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
SMILESCOC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C20H20N2O6/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3
InChIKeyDLCRAFSVZFRQBQ-UHFFFAOYSA-N
MW384.39 g/mol
LogP3.81
Rot. Bonds6

About [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate

[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate (PubChem CID 18932273) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
PubChem CID18932273
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate
SMILESCOC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C20H20N2O6/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3
InChIKeyDLCRAFSVZFRQBQ-UHFFFAOYSA-N
XLogP3.81
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
[4-(1,3-benzoxazol-2-ylmethoxy)-2-chlorophenyl] N-methylcarbamate
CID 139798240
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-prop-2-enylcarbamate
CID 18932380
4-(1,3-benzoxazol-2-ylmethoxy)aniline
CID 54908622
1,3-benzoxazol-2-ylmethyl 2-(4-methoxyphenyl)acetate
CID 25498133
methyl N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-methylphenyl]-N-(2-phenoxyethyl)carbamate
CID 18932097
2-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]acetic acid
CID 61398083
3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 100510603
2-[(4-phenylphenoxy)methyl]-1,3-benzoxazole
CID 4963555
1-[3-(1,3-benzoxazol-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 106486021
7-(1,3-benzoxazol-2-ylmethoxy)-4-ethylchromen-2-one
CID 9354998
1-[4-(1,3-benzoxazol-2-ylmethoxy)phenyl]-3-(3,4-dichlorophenyl)urea
CID 134466042

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The IUPAC name of [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate (CID 18932273) is [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate.
What is the SMILES notation for [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The canonical SMILES for [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate is COC(=O)N(COC(C)=O)c1ccc(OCc2nc3ccccc3o2)cc1C.
What is the InChIKey of [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
The InChIKey is DLCRAFSVZFRQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13-10-15(26-11-19-21-16-6-4-5-7-18(16)28-19)8-9-17(13)22(20(24)25-3)12-27-14(2)23/h4-10H,11-12H2,1-3H3.
What are the key properties of [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate?
[4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate has a molecular weight of 384.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-ylmethoxy)-N-methoxycarbonyl-2-methylanilino]methyl acetate is sourced from PubChem (CID 18932273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).