2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate

C24H29N3O4 — CID 108794344

IUPAC2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)Cc2noc3cc(C)cc(C)c23)cc1
InChIInChI=1S/C24H29N3O4/c1-5-27(6-2)11-12-30-24(29)18-7-9-19(10-8-18)25-22(28)15-20-23-17(4)13-16(3)14-21(23)31-26-20/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28)
InChIKeyNVDUCFZDVRFDEH-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.12
Rot. Bonds9

About 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate (PubChem CID 108794344) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
PubChem CID108794344
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)Cc2noc3cc(C)cc(C)c23)cc1
InChIInChI=1S/C24H29N3O4/c1-5-27(6-2)11-12-30-24(29)18-7-9-19(10-8-18)25-22(28)15-20-23-17(4)13-16(3)14-21(23)31-26-20/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28)
InChIKeyNVDUCFZDVRFDEH-UHFFFAOYSA-N
XLogP4.12
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108806024
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
propyl 4-[[2-(5-methyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108803227
ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739233
N-[3-(dimethylamino)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794386
diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108739499
methyl 4-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108804334
N-[4-(benzylsulfamoyl)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806054
2-(4,6-dimethyl-1,2-benzoxazol-3-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 108806045
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate (CID 108794344) is 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)Cc2noc3cc(C)cc(C)c23)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The InChIKey is NVDUCFZDVRFDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-27(6-2)11-12-30-24(29)18-7-9-19(10-8-18)25-22(28)15-20-23-17(4)13-16(3)14-21(23)31-26-20/h7-10,13-14H,5-6,11-12,15H2,1-4H3,(H,25,28).
What are the key properties of 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 108794344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).