(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate

C17H16BrNO3 — CID 9363996

IUPAC(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO3/c1-12-3-2-4-14(9-12)17(21)19-10-16(20)22-11-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyASZYUDPXJDCIQC-UHFFFAOYSA-N
MW362.22 g/mol
LogP3.23
Rot. Bonds5

About (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate

(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate (PubChem CID 9363996) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
PubChem CID9363996
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
SMILESCc1cccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H16BrNO3/c1-12-3-2-4-14(9-12)17(21)19-10-16(20)22-11-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyASZYUDPXJDCIQC-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxyethyl 2-[(3-methylbenzoyl)amino]acetate
CID 70795612
(4-cyanophenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 31177127
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
CID 8574720
[2-[2-[[2-[2-[(3-methylbenzoyl)amino]acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 24980263
(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531
benzyl 2-benzamidoacetate;ethane
CID 142836612
(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 31457139
(4-fluorophenyl)methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 7899297
N-[2-(4-bromophenyl)-2-hydroxypropyl]-3-methylbenzamide
CID 110291619
[2-oxo-2-(propan-2-ylamino)ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363764

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate?
The IUPAC name of (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate (CID 9363996) is (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate is Cc1cccc(C(=O)NCC(=O)OCc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate?
The InChIKey is ASZYUDPXJDCIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c1-12-3-2-4-14(9-12)17(21)19-10-16(20)22-11-13-5-7-15(18)8-6-13/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate?
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate has a molecular weight of 362.22 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate is sourced from PubChem (CID 9363996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).