2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid

C14H18BrNO5 — CID 63687791

IUPAC2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-4-5-16(8-17)13(14(18)19)9-6-11(20-2)12(21-3)7-10(9)15/h6-8,13H,4-5H2,1-3H3,(H,18,19)
InChIKeyBXMOUCMEZRPYIW-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.46
Rot. Bonds8

About 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid

2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid (PubChem CID 63687791) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid
PubChem CID63687791
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid
SMILESCCCN(C=O)C(C(=O)O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H18BrNO5/c1-4-5-16(8-17)13(14(18)19)9-6-11(20-2)12(21-3)7-10(9)15/h6-8,13H,4-5H2,1-3H3,(H,18,19)
InChIKeyBXMOUCMEZRPYIW-UHFFFAOYSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[acetyl(methyl)amino]-2-(2-bromo-4,5-dimethoxyphenyl)acetic acid
CID 63705069
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
2-[ethyl(formyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 63688327
2-[formyl(propyl)amino]-2-(2,4,6-trimethylphenyl)acetic acid
CID 63690018
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
2-(1,5-dimethylpyrazol-4-yl)-2-[formyl(propyl)amino]acetic acid
CID 79584172
2-(2-bromo-4,5-dimethoxyphenyl)-2-(butan-2-ylamino)acetic acid
CID 61024269
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-[formyl(propyl)amino]acetic acid
CID 83089783
2-(2-bromo-4,5-dimethoxyphenyl)-2-cyclopropylacetic acid
CID 175668604
2-[ethyl(formyl)amino]-2-(3-hydroxy-4-methoxyphenyl)acetic acid
CID 63687210
2-(3-bromo-4-methoxyphenyl)-2-[formyl(methyl)amino]acetic acid
CID 63688709

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid?
The IUPAC name of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid (CID 63687791) is 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid?
The canonical SMILES for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid is CCCN(C=O)C(C(=O)O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid?
The InChIKey is BXMOUCMEZRPYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-4-5-16(8-17)13(14(18)19)9-6-11(20-2)12(21-3)7-10(9)15/h6-8,13H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid?
2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid has a molecular weight of 360.20 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4,5-dimethoxyphenyl)-2-[formyl(propyl)amino]acetic acid is sourced from PubChem (CID 63687791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).