ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

C17H24BrNO3 — CID 90273001

IUPACethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C17H24BrNO3/c1-4-19(14-6-8-21-9-7-14)16-11-13(18)10-15(12(16)3)17(20)22-5-2/h10-11,14H,4-9H2,1-3H3
InChIKeyPZLWYHYDVVAURR-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.94
Rot. Bonds5

About ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 90273001) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID90273001
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nameethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCOC(=O)c1cc(Br)cc(N(CC)C2CCOCC2)c1C
InChIInChI=1S/C17H24BrNO3/c1-4-19(14-6-8-21-9-7-14)16-11-13(18)10-15(12(16)3)17(20)22-5-2/h10-11,14H,4-9H2,1-3H3
InChIKeyPZLWYHYDVVAURR-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-Amino-5-bromo-2-methylbenzoate
CID 24729181
methyl 6-bromo-2,3-dihydro-1H-indole-4-carboxylate
CID 67497290
Tert-butyl 3-amino-5-bromo-2-methylbenzoate
CID 107874078
methyl 5-bromo-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzoate
CID 70872485
methyl 5-bromo-2-methyl-3-((tetrahydro-2H-pyran-4-yl)amino)benzoate
CID 70872676
5-Bromo-3-dibenzylamino-2-fluorobenzoic acid ethyl ester
CID 68816369
5-Bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoic acid
CID 70872356
Methyl 5-bromo-2-methyl-3-[(oxan-4-yl)(2,2,2-trifluoroethyl)amino]benzoate
CID 70872517
Methyl 3-bromo-2-fluoro-6-methyl-5-[(oxan-4-yl)amino]benzoate
CID 86672662
Methyl 3-bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoate
CID 86672663
3-Bromo-5-[ethyl(oxan-4-yl)amino]-2-fluoro-6-methylbenzoic acid
CID 86672664
5-Bromo-3-[(2,2-difluoroethyl)(oxan-4-yl)amino]-2-methylbenzoic acid
CID 86672669

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 90273001) is ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is CCOC(=O)c1cc(Br)cc(N(CC)C2CCOCC2)c1C.
What is the InChIKey of ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is PZLWYHYDVVAURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-4-19(14-6-8-21-9-7-14)16-11-13(18)10-15(12(16)3)17(20)22-5-2/h10-11,14H,4-9H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 370.29 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 90273001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).