benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate

C22H26BrNO4 — CID 140557746

IUPACbenzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
SMILESCC(C)(C)OC(=O)N(CCCC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-22(2,3)28-21(26)24(19-13-11-18(23)12-14-19)15-7-10-20(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3
InChIKeyWXWATDNBZQZMSQ-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.71
Rot. Bonds7

About benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate

benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate (PubChem CID 140557746) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
PubChem CID140557746
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Namebenzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate
SMILESCC(C)(C)OC(=O)N(CCCC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-22(2,3)28-21(26)24(19-13-11-18(23)12-14-19)15-7-10-20(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3
InChIKeyWXWATDNBZQZMSQ-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
CID 142651252
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
tert-butyl N-phenyl-N-(3-trimethoxysilylpropyl)carbamate
CID 19019620
benzyl 5-(dimethylamino)pentanoate
CID 66632292

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate?
The IUPAC name of benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate (CID 140557746) is benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate.
What is the SMILES notation for benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate?
The canonical SMILES for benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate is CC(C)(C)OC(=O)N(CCCC(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate?
The InChIKey is WXWATDNBZQZMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-22(2,3)28-21(26)24(19-13-11-18(23)12-14-19)15-7-10-20(25)27-16-17-8-5-4-6-9-17/h4-6,8-9,11-14H,7,10,15-16H2,1-3H3.
What are the key properties of benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate?
benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate has a molecular weight of 448.36 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-bromo-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoate is sourced from PubChem (CID 140557746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).