ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate

C14H18BrNO3 — CID 112705954

IUPACethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-4-19-13(17)7-8-16(3)14(18)11-5-6-12(15)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyYYUHHKUGWAZCMD-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.78
Rot. Bonds5

About ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate

ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate (PubChem CID 112705954) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
PubChem CID112705954
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3/c1-4-19-13(17)7-8-16(3)14(18)11-5-6-12(15)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3
InChIKeyYYUHHKUGWAZCMD-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N,3-dimethyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 113339013
ethyl 3-[(6-bromopyridine-3-carbonyl)-methylamino]propanoate
CID 66462957
4-bromo-N-[2-(diethylamino)-2-oxoethyl]-N,3-dimethylbenzamide
CID 115769521
4-bromo-N-(5-chloropentyl)-N,3-dimethylbenzamide
CID 107205681
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
methyl 3-[(4-chloro-3-methylbenzoyl)-methylamino]propanoate
CID 112699249
4-bromo-N-(cyclopropylmethyl)-N,3-dimethylbenzamide
CID 115770194
4-bromo-3-ethoxy-N-(2-hydroxyethyl)-N-methylbenzamide
CID 67216147
2-(3,4-dibromo-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23053150
4-bromo-N,N-bis(2-methoxyethyl)-3-methylbenzamide
CID 112705653
ethyl 3-[[2-(1H-imidazol-2-yl)pyridine-4-carbonyl]-methylamino]propanoate
CID 167812597
methyl 3-[(3-fluoro-4-methylbenzoyl)-methylamino]propanoate
CID 54979810

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate (CID 112705954) is ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate?
The InChIKey is YYUHHKUGWAZCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-19-13(17)7-8-16(3)14(18)11-5-6-12(15)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate?
ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate has a molecular weight of 328.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-3-methylbenzoyl)-methylamino]propanoate is sourced from PubChem (CID 112705954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).