N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide

C29H26BrN3O3 — CID 17342800

IUPACN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C29H26BrN3O3/c1-2-18-36-27-17-12-20(19-25(27)30)28(34)33-26-11-7-6-10-24(26)29(35)32-23-15-13-22(14-16-23)31-21-8-4-3-5-9-21/h3-17,19,31H,2,18H2,1H3,(H,32,35)(H,33,34)
InChIKeyGKVRLCBZRIGPLE-UHFFFAOYSA-N
MW544.45 g/mol
LogP7.49
Rot. Bonds9

About N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide

N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide (PubChem CID 17342800) has the molecular formula C29H26BrN3O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide.

Molecular Properties

Compound NameN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
PubChem CID17342800
Molecular FormulaC29H26BrN3O3
Molecular Weight544.45 g/mol
Exact Mass543.12
IUPAC NameN-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C29H26BrN3O3/c1-2-18-36-27-17-12-20(19-25(27)30)28(34)33-26-11-7-6-10-24(26)29(35)32-23-15-13-22(14-16-23)31-21-8-4-3-5-9-21/h3-17,19,31H,2,18H2,1H3,(H,32,35)(H,33,34)
InChIKeyGKVRLCBZRIGPLE-UHFFFAOYSA-N
XLogP7.49
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-(2-methoxyethoxy)-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17356314
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
3-bromo-4-ethoxy-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]benzamide
CID 17073820
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342801
3-bromo-N-(4-fluorophenyl)-4-propoxybenzamide
CID 17342674
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
N-(4-acetylphenyl)-3-bromo-4-propoxybenzamide
CID 17342671
3-bromo-N-[4-(phenylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17342662

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide?
The IUPAC name of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide (CID 17342800) is N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide.
What is the SMILES notation for N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide?
The canonical SMILES for N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br.
What is the InChIKey of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide?
The InChIKey is GKVRLCBZRIGPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O3/c1-2-18-36-27-17-12-20(19-25(27)30)28(34)33-26-11-7-6-10-24(26)29(35)32-23-15-13-22(14-16-23)31-21-8-4-3-5-9-21/h3-17,19,31H,2,18H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide?
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide has a molecular weight of 544.45 g/mol, XLogP of 7.49, 9 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]-3-bromo-4-propoxybenzamide is sourced from PubChem (CID 17342800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).