tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate

C20H23BrN2O3 — CID 23512004

IUPACtert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H23BrN2O3/c1-13-11-14(12-18(24)26-20(2,3)4)9-10-16(13)22-19(25)23-17-8-6-5-7-15(17)21/h5-11H,12H2,1-4H3,(H2,22,23,25)
InChIKeySKNZSOSMMHECRE-UHFFFAOYSA-N
MW419.32 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate

tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate (PubChem CID 23512004) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate
PubChem CID23512004
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Nametert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)ccc1NC(=O)Nc1ccccc1Br
InChIInChI=1S/C20H23BrN2O3/c1-13-11-14(12-18(24)26-20(2,3)4)9-10-16(13)22-19(25)23-17-8-6-5-7-15(17)21/h5-11H,12H2,1-4H3,(H2,22,23,25)
InChIKeySKNZSOSMMHECRE-UHFFFAOYSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[3-methoxy-4-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]acetate
CID 23511829
tert-butyl N-[2-[(2-bromophenyl)carbamoylamino]ethyl]carbamate
CID 108864539
2-[4-[(2-bromophenyl)carbamoylamino]-3-chlorophenyl]acetic acid
CID 23512395
1-(4-bromo-2-ethylphenyl)-3-(2-bromophenyl)urea
CID 17217802
N'-(2-bromophenyl)-N-(2,4-dimethylphenyl)propanediamide
CID 108953507
N-(4-bromo-2-methylphenyl)-N'-(2-bromophenyl)oxamide
CID 108531900
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
1-(2-chlorophenyl)-3-(4-ethyl-2-methylphenyl)urea
CID 71013489
1-(2-bromophenyl)-3-[2-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]urea
CID 23819618
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate (CID 23512004) is tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate is Cc1cc(CC(=O)OC(C)(C)C)ccc1NC(=O)Nc1ccccc1Br.
What is the InChIKey of tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate?
The InChIKey is SKNZSOSMMHECRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-13-11-14(12-18(24)26-20(2,3)4)9-10-16(13)22-19(25)23-17-8-6-5-7-15(17)21/h5-11H,12H2,1-4H3,(H2,22,23,25).
What are the key properties of tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate?
tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate has a molecular weight of 419.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-bromophenyl)carbamoylamino]-3-methylphenyl]acetate is sourced from PubChem (CID 23512004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).