methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate

C18H18N2O3 — CID 66621354

IUPACmethyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cccc(CN(C)C)c3)oc12
InChIInChI=1S/C18H18N2O3/c1-20(2)11-12-6-4-7-13(10-12)17-19-15-9-5-8-14(16(15)23-17)18(21)22-3/h4-10H,11H2,1-3H3
InChIKeyZKWJJADODGDKSP-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate

methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate (PubChem CID 66621354) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate
PubChem CID66621354
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(-c3cccc(CN(C)C)c3)oc12
InChIInChI=1S/C18H18N2O3/c1-20(2)11-12-6-4-7-13(10-12)17-19-15-9-5-8-14(16(15)23-17)18(21)22-3/h4-10H,11H2,1-3H3
InChIKeyZKWJJADODGDKSP-UHFFFAOYSA-N
XLogP3.34
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
CID 66621015
methyl 2-pyridin-3-yl-1,3-benzoxazole-7-carboxylate
CID 66621160
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
methyl 2-(1H-indol-2-yl)-1,3-benzoxazole-7-carboxylate
CID 66621353
methyl 7-chloro-2-phenyl-[1,3]oxazolo[5,4-f]quinoline-9-carboxylate
CID 88850339
2-(3-fluoro-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81332827
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 81334050
2-(3-fluorophenyl)-1,3-benzoxazole-7-carboxylic acid;2-phenyl-1,3-benzoxazole-7-carboxylic acid
CID 158103086
(E)-3-(7-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632664
methyl 2-carbonochloridoyl-1-benzofuran-7-carboxylate
CID 121302859
[4-[7-(propan-2-ylcarbamoyl)-1,3-benzoxazol-2-yl]phenyl]methyl 3-hydroxybenzoate
CID 127044958
[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]methanamine
CID 81433640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate (CID 66621354) is methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(-c3cccc(CN(C)C)c3)oc12.
What is the InChIKey of methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is ZKWJJADODGDKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20(2)11-12-6-4-7-13(10-12)17-19-15-9-5-8-14(16(15)23-17)18(21)22-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate?
methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(dimethylamino)methyl]phenyl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 66621354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).