tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate

C41H42BrN5O6 — CID 159112639

IUPACtert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccncc2)cc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H23N3O3.C18H19BrN2O3/c1-23(2,3)29-22(28)26-20-7-5-4-6-19(20)25-21(27)18-10-8-16(9-11-18)17-12-14-24-15-13-17;1-18(2,3)24-17(23)21-15-7-5-4-6-14(15)20-16(22)12-8-10-13(19)11-9-12/h4-15H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,23)
InChIKeyKEROMUJJQXCAFW-UHFFFAOYSA-N
MW780.72 g/mol
LogP10.40
Rot. Bonds7

About tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate

tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate (PubChem CID 159112639) has the molecular formula C41H42BrN5O6 and a molecular weight of 780.72 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate
PubChem CID159112639
Molecular FormulaC41H42BrN5O6
Molecular Weight780.72 g/mol
Exact Mass779.23
IUPAC Nametert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccncc2)cc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H23N3O3.C18H19BrN2O3/c1-23(2,3)29-22(28)26-20-7-5-4-6-19(20)25-21(27)18-10-8-16(9-11-18)17-12-14-24-15-13-17;1-18(2,3)24-17(23)21-15-7-5-4-6-14(15)20-16(22)12-8-10-13(19)11-9-12/h4-15H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,23)
InChIKeyKEROMUJJQXCAFW-UHFFFAOYSA-N
XLogP10.40
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.72
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]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

US11591319, ID lqr-9-033
CID 156293943
tert-butyl N-[6-[2-(4-bromobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]-3-pyridinyl]carbamate
CID 168296215
N1-(4-Bromobenzoyl)-N2-[1-(4-pyridyl)piperidin-4-yl-methoxycarbonyl)-1,2-benzenediamine
CID 21352715
US11591319, ID lqr-9-046
CID 156293670
N-(4-bromophenyl)-4-[(2E,4E)-5-pyridin-4-ylpenta-2,4-dienoyl]benzamide
CID 155554009
tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(2-pyridin-4-ylethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000985
tert-butyl N-[2-[[4-[[(3,4-difluorophenyl)carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001133
N-(2-t-butoxycarbonylaminophenyl)-3-fluoro-4-pyridin-3-ylbenzamide
CID 68406977
tert-butyl N-[2-[[2-(2-fluoro-4-pyridinyl)benzoyl]amino]phenyl]carbamate
CID 68409061
tert-butyl N-[4-[3-[(4-bromo-2-fluorobenzoyl)amino]-3-pyridin-2-ylpropanimidoyl]phenyl]carbamate
CID 168256459
4-bromo-3-fluoro-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]benzamide
CID 60218342
4-bromo-2-fluoro-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]benzamide
CID 60218352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate (CID 159112639) is tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(-c2ccncc2)cc1.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate?
The InChIKey is KEROMUJJQXCAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.C18H19BrN2O3/c1-23(2,3)29-22(28)26-20-7-5-4-6-19(20)25-21(27)18-10-8-16(9-11-18)17-12-14-24-15-13-17;1-18(2,3)24-17(23)21-15-7-5-4-6-14(15)20-16(22)12-8-10-13(19)11-9-12/h4-15H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate?
tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate has a molecular weight of 780.72 g/mol, XLogP of 10.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromobenzoyl)amino]phenyl]carbamate;tert-butyl N-[2-[(4-pyridin-4-ylbenzoyl)amino]phenyl]carbamate is sourced from PubChem (CID 159112639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).