(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate

C18H18BrNO3 — CID 8574720

IUPAC(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
SMILESCc1cccc(COC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO3/c1-13-3-2-4-14(11-13)12-23-17(21)9-10-20-18(22)15-5-7-16(19)8-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyUDWKCINMBZVAEH-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.62
Rot. Bonds6

About (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate

(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8574720) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
PubChem CID8574720
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
SMILESCc1cccc(COC(=O)CCNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO3/c1-13-3-2-4-14(11-13)12-23-17(21)9-10-20-18(22)15-5-7-16(19)8-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKeyUDWKCINMBZVAEH-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methylphenyl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879494
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
(4-methylsulfanylphenyl)methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 31457139
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
(3-methoxyphenyl)methyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 32713096
[2-(dimethylamino)-2-oxoethyl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574417
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 26682168
(3-methylphenyl)methyl 3-cyanopropanoate
CID 94254861
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574554

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate (CID 8574720) is (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate is Cc1cccc(COC(=O)CCNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is UDWKCINMBZVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-13-3-2-4-14(11-13)12-23-17(21)9-10-20-18(22)15-5-7-16(19)8-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22).
What are the key properties of (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
(3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 376.25 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8574720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).