[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate

C16H22BrNO5 — CID 43032140

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
SMILESCCC(C)NC(=O)COC(=O)Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H22BrNO5/c1-5-10(2)18-15(19)9-23-16(20)7-11-6-13(21-3)14(22-4)8-12(11)17/h6,8,10H,5,7,9H2,1-4H3,(H,18,19)
InChIKeyAGHGVOBKLKTCOB-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.47
Rot. Bonds8

About [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate

[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate (PubChem CID 43032140) has the molecular formula C16H22BrNO5 and a molecular weight of 388.26 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
PubChem CID43032140
Molecular FormulaC16H22BrNO5
Molecular Weight388.26 g/mol
Exact Mass387.07
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
SMILESCCC(C)NC(=O)COC(=O)Cc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H22BrNO5/c1-5-10(2)18-15(19)9-23-16(20)7-11-6-13(21-3)14(22-4)8-12(11)17/h6,8,10H,5,7,9H2,1-4H3,(H,18,19)
InChIKeyAGHGVOBKLKTCOB-UHFFFAOYSA-N
XLogP2.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 8921177
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenyl)acetate
CID 25367347
[2-(dimethylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 8921159
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899329
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013820
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899328
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 8664626
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate
CID 27766535
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625176
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524285
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate (CID 43032140) is [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate is CCC(C)NC(=O)COC(=O)Cc1cc(OC)c(OC)cc1Br.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate?
The InChIKey is AGHGVOBKLKTCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5/c1-5-10(2)18-15(19)9-23-16(20)7-11-6-13(21-3)14(22-4)8-12(11)17/h6,8,10H,5,7,9H2,1-4H3,(H,18,19).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate?
[2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate has a molecular weight of 388.26 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 2-(2-bromo-4,5-dimethoxyphenyl)acetate is sourced from PubChem (CID 43032140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).