[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C25H22N2O4 — CID 7503374

IUPAC[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-8-10-18(11-9-17)15-27(2)23(28)16-30-25(29)20-12-13-22-21(14-20)24(31-26-22)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3
InChIKeyOLZZLOUMKHTLSJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.62
Rot. Bonds6

About [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 7503374) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID7503374
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H22N2O4/c1-17-8-10-18(11-9-17)15-27(2)23(28)16-30-25(29)20-12-13-22-21(14-20)24(31-26-22)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3
InChIKeyOLZZLOUMKHTLSJ-UHFFFAOYSA-N
XLogP4.62
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 24531029
[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536837
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 24519008
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764973
[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 7503374) is [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc1.
What is the InChIKey of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is OLZZLOUMKHTLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-17-8-10-18(11-9-17)15-27(2)23(28)16-30-25(29)20-12-13-22-21(14-20)24(31-26-22)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3.
What are the key properties of [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 7503374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).