ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate

C23H30N2O4 — CID 46101173

IUPACethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)Nc1cc(-c2onc3c2CCCC3)ccc1C
InChIInChI=1S/C23H30N2O4/c1-3-28-22(27)12-6-4-5-11-21(26)24-20-15-17(14-13-16(20)2)23-18-9-7-8-10-19(18)25-29-23/h13-15H,3-12H2,1-2H3,(H,24,26)
InChIKeyHKLZLIAILMJYDR-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.98
Rot. Bonds9

About ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate

ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate (PubChem CID 46101173) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate.

Molecular Properties

Compound Nameethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate
PubChem CID46101173
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Nameethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate
SMILESCCOC(=O)CCCCCC(=O)Nc1cc(-c2onc3c2CCCC3)ccc1C
InChIInChI=1S/C23H30N2O4/c1-3-28-22(27)12-6-4-5-11-21(26)24-20-15-17(14-13-16(20)2)23-18-9-7-8-10-19(18)25-29-23/h13-15H,3-12H2,1-2H3,(H,24,26)
InChIKeyHKLZLIAILMJYDR-UHFFFAOYSA-N
XLogP4.98
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]octanamide
CID 46101177
2-chloro-N-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)phenyl]propanamide
CID 46101172
ethyl 3-oxo-3-[3-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-5-(trifluoromethyl)anilino]propanoate
CID 46101255
N,N'-bis(5-methoxy-2-methylphenyl)decanediamide
CID 10670784
4-methyl-3-(octadecanoylamino)benzoic acid
CID 12800027
N-[5-(aminomethyl)-2-methylphenyl]hexanamide
CID 62104488
5-bromo-N-(2-methyl-5-sulfamoylphenyl)pentanamide
CID 107908940
N-(2-methyl-5-propan-2-ylphenyl)octanamide
CID 4069709
3-(7-aminoheptanoylamino)-N-ethyl-4-methylbenzamide
CID 119714202
N-[2-methyl-5-(4-methylphenyl)phenyl]butanamide
CID 170112868
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate?
The IUPAC name of ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate (CID 46101173) is ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate.
What is the SMILES notation for ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate?
The canonical SMILES for ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate is CCOC(=O)CCCCCC(=O)Nc1cc(-c2onc3c2CCCC3)ccc1C.
What is the InChIKey of ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate?
The InChIKey is HKLZLIAILMJYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-28-22(27)12-6-4-5-11-21(26)24-20-15-17(14-13-16(20)2)23-18-9-7-8-10-19(18)25-29-23/h13-15H,3-12H2,1-2H3,(H,24,26).
What are the key properties of ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate?
ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate has a molecular weight of 398.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-methyl-5-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)anilino]-7-oxoheptanoate is sourced from PubChem (CID 46101173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).