N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide

C34H28BrN3O3 — CID 17046203

IUPACN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C34H28BrN3O3/c35-25-15-20-32(41-22-21-24-9-3-1-4-10-24)30(23-25)34(40)38-31-14-8-7-13-29(31)33(39)37-28-18-16-27(17-19-28)36-26-11-5-2-6-12-26/h1-20,23,36H,21-22H2,(H,37,39)(H,38,40)
InChIKeyKTRBVINQWGYZKE-UHFFFAOYSA-N
MW606.52 g/mol
LogP8.32
Rot. Bonds10

About N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide

N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide (PubChem CID 17046203) has the molecular formula C34H28BrN3O3 and a molecular weight of 606.52 g/mol. Its IUPAC name is N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
PubChem CID17046203
Molecular FormulaC34H28BrN3O3
Molecular Weight606.52 g/mol
Exact Mass605.13
IUPAC NameN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=O)c1cc(Br)ccc1OCCc1ccccc1
InChIInChI=1S/C34H28BrN3O3/c35-25-15-20-32(41-22-21-24-9-3-1-4-10-24)30(23-25)34(40)38-31-14-8-7-13-29(31)33(39)37-28-18-16-27(17-19-28)36-26-11-5-2-6-12-26/h1-20,23,36H,21-22H2,(H,37,39)(H,38,40)
InChIKeyKTRBVINQWGYZKE-UHFFFAOYSA-N
XLogP8.32
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.52
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-(2-methoxyethylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17150403
5-bromo-N-(2-fluorophenyl)-2-(2-phenylethoxy)benzamide
CID 17046174
5-bromo-N-(4-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17046073
N-(3-benzamidophenyl)-5-bromo-2-(2-phenylethoxy)benzamide
CID 17234918
5-bromo-2-(2-phenylethoxy)-N-(4-propan-2-yloxyphenyl)benzamide
CID 17046227
5-bromo-2-(2-phenylethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17046139
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-(2-phenylethoxy)benzamide
CID 17199571
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
5-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-2-(2-phenylethoxy)benzamide
CID 17204640
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17046423
5-bromo-N-(4-butan-2-yloxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17160665

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide (CID 17046203) is N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide is O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=O)c1cc(Br)ccc1OCCc1ccccc1.
What is the InChIKey of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide?
The InChIKey is KTRBVINQWGYZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BrN3O3/c35-25-15-20-32(41-22-21-24-9-3-1-4-10-24)30(23-25)34(40)38-31-14-8-7-13-29(31)33(39)37-28-18-16-27(17-19-28)36-26-11-5-2-6-12-26/h1-20,23,36H,21-22H2,(H,37,39)(H,38,40).
What are the key properties of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide?
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide has a molecular weight of 606.52 g/mol, XLogP of 8.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).