ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate

C15H20BrNO4 — CID 61021807

IUPACethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C15H20BrNO4/c1-5-21-14(18)9-17(10(2)3)15(19)11-6-7-13(20-4)12(16)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyVWJPWBXKNAYWKN-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate

ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate (PubChem CID 61021807) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
PubChem CID61021807
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)c1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C15H20BrNO4/c1-5-21-14(18)9-17(10(2)3)15(19)11-6-7-13(20-4)12(16)8-11/h6-8,10H,5,9H2,1-4H3
InChIKeyVWJPWBXKNAYWKN-UHFFFAOYSA-N
XLogP2.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
ethyl 2-[[4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzoyl]-propan-2-ylamino]acetate
CID 56548086
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 54942821
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464
3-bromo-N-butan-2-yl-4-methoxy-N-methylbenzamide
CID 61025993
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl 2-[2,3-dihydro-1H-indene-5-carbonyl(propan-2-yl)amino]acetate
CID 61021441
methyl 2-[(4-amino-3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 104782581
ethyl 2-[[3-(dimethylamino)benzoyl]-propan-2-ylamino]acetate
CID 61022059
ethyl 3-(3-bromo-4-methoxyphenyl)-3-(diethylamino)propanoate
CID 64540731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate (CID 61021807) is ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)c1ccc(OC)c(Br)c1)C(C)C.
What is the InChIKey of ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate?
The InChIKey is VWJPWBXKNAYWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-5-21-14(18)9-17(10(2)3)15(19)11-6-7-13(20-4)12(16)8-11/h6-8,10H,5,9H2,1-4H3.
What are the key properties of ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate?
ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate has a molecular weight of 358.23 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-bromo-4-methoxybenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 61021807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).