tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate

C19H21BrN2O4 — CID 46461019

IUPACtert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2cccc(Br)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(24)22-15-11-14(8-9-16(15)25-4)21-17(23)12-6-5-7-13(20)10-12/h5-11H,1-4H3,(H,21,23)(H,22,24)
InChIKeyGQFZVHDWZQKBDU-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate (PubChem CID 46461019) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate
PubChem CID46461019
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Nametert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)c2cccc(Br)c2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(24)22-15-11-14(8-9-16(15)25-4)21-17(23)12-6-5-7-13(20)10-12/h5-11H,1-4H3,(H,21,23)(H,22,24)
InChIKeyGQFZVHDWZQKBDU-UHFFFAOYSA-N
XLogP5.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-3-bromobenzamide
CID 35346015
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
3-bromo-N-(5-tert-butyl-2-methoxyphenyl)benzamide
CID 2669093
tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55654585
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
3-[(3-bromobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 52644751
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
N-(5-amino-2-methoxyphenyl)-3-bromobenzamide
CID 24699431
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[2-methoxy-5-(quinoline-2-carbonylamino)phenyl]carbamate
CID 55654804
tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
CID 141021076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate (CID 46461019) is tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate is COc1ccc(NC(=O)c2cccc(Br)c2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate?
The InChIKey is GQFZVHDWZQKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-19(2,3)26-18(24)22-15-11-14(8-9-16(15)25-4)21-17(23)12-6-5-7-13(20)10-12/h5-11H,1-4H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate has a molecular weight of 421.29 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3-bromobenzoyl)amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 46461019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).