ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate

C25H34BrNO2 — CID 58008258

IUPACethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate
SMILESCCCCC(C(=O)OCC)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H34BrNO2/c1-6-8-9-23(24(28)29-7-2)27(22-16-14-21(26)15-17-22)18-19-10-12-20(13-11-19)25(3,4)5/h10-17,23H,6-9,18H2,1-5H3
InChIKeyYWVPULNRIBGGOW-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.88
Rot. Bonds9

About ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate

ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate (PubChem CID 58008258) has the molecular formula C25H34BrNO2 and a molecular weight of 460.46 g/mol. Its IUPAC name is ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate
PubChem CID58008258
Molecular FormulaC25H34BrNO2
Molecular Weight460.46 g/mol
Exact Mass459.18
IUPAC Nameethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate
SMILESCCCCC(C(=O)OCC)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H34BrNO2/c1-6-8-9-23(24(28)29-7-2)27(22-16-14-21(26)15-17-22)18-19-10-12-20(13-11-19)25(3,4)5/h10-17,23H,6-9,18H2,1-5H3
InChIKeyYWVPULNRIBGGOW-UHFFFAOYSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate?
The IUPAC name of ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate (CID 58008258) is ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate.
What is the SMILES notation for ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate?
The canonical SMILES for ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate is CCCCC(C(=O)OCC)N(Cc1ccc(C(C)(C)C)cc1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate?
The InChIKey is YWVPULNRIBGGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrNO2/c1-6-8-9-23(24(28)29-7-2)27(22-16-14-21(26)15-17-22)18-19-10-12-20(13-11-19)25(3,4)5/h10-17,23H,6-9,18H2,1-5H3.
What are the key properties of ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate?
ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate has a molecular weight of 460.46 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-N-[(4-tert-butylphenyl)methyl]anilino]hexanoate is sourced from PubChem (CID 58008258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).