tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate

C24H24BrN3O4 — CID 67040083

IUPACtert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2N)cc1
InChIInChI=1S/C24H24BrN3O4/c1-24(2,3)32-23(30)28-18-9-11-19(12-10-18)31-21-13-4-15(14-20(21)26)22(29)27-17-7-5-16(25)6-8-17/h4-14H,26H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyHBGULSQYIPUSEY-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.42
Rot. Bonds5

About tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate

tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate (PubChem CID 67040083) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
PubChem CID67040083
Molecular FormulaC24H24BrN3O4
Molecular Weight498.38 g/mol
Exact Mass497.10
IUPAC Nametert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2N)cc1
InChIInChI=1S/C24H24BrN3O4/c1-24(2,3)32-23(30)28-18-9-11-19(12-10-18)31-21-13-4-15(14-20(21)26)22(29)27-17-7-5-16(25)6-8-17/h4-14H,26H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyHBGULSQYIPUSEY-UHFFFAOYSA-N
XLogP6.42
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-(4-bromophenoxy)-N-methylbenzamide
CID 82999872
tert-butyl N-[4-[2-amino-4-[phenyl(trifluoromethyl)carbamoyl]phenoxy]phenyl]carbamate
CID 91229132
4-bromoaniline;tert-butyl N-(4-bromophenyl)carbamate
CID 158972622
tert-butyl N-[4-[2-amino-4-[fluoro(pyridin-2-yl)carbamoyl]phenoxy]phenyl]carbamate
CID 90819672
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
3-amino-4-methoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 39423304
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
CID 131844196
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-4-bromophenyl]carbamate
CID 67291019
4-bromo-N-[4-(2,6-dimethylphenoxy)phenyl]benzamide
CID 4686155
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate (CID 67040083) is tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2ccc(C(=O)Nc3ccc(Br)cc3)cc2N)cc1.
What is the InChIKey of tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate?
The InChIKey is HBGULSQYIPUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-24(2,3)32-23(30)28-18-9-11-19(12-10-18)31-21-13-4-15(14-20(21)26)22(29)27-17-7-5-16(25)6-8-17/h4-14H,26H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate?
tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate has a molecular weight of 498.38 g/mol, XLogP of 6.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-amino-4-[(4-bromophenyl)carbamoyl]phenoxy]phenyl]carbamate is sourced from PubChem (CID 67040083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).