N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide

C23H23BrN2O2 — CID 4955723

IUPACN-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H23BrN2O2/c1-2-3-15-28-22-14-9-17(16-21(22)24)23(27)26-20-12-10-19(11-13-20)25-18-7-5-4-6-8-18/h4-14,16,25H,2-3,15H2,1H3,(H,26,27)
InChIKeyVYRPXAREOSDKIS-UHFFFAOYSA-N
MW439.35 g/mol
LogP6.62
Rot. Bonds8

About N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide

N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide (PubChem CID 4955723) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
PubChem CID4955723
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC NameN-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H23BrN2O2/c1-2-3-15-28-22-14-9-17(16-21(22)24)23(27)26-20-12-10-19(11-13-20)25-18-7-5-4-6-8-18/h4-14,16,25H,2-3,15H2,1H3,(H,26,27)
InChIKeyVYRPXAREOSDKIS-UHFFFAOYSA-N
XLogP6.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342800
3-bromo-4-butoxy-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17067024
3-bromo-N-(4-heptoxyphenyl)-4-hexoxybenzamide
CID 4959571
3-bromo-4-butoxy-N-[3-[(2-phenylacetyl)amino]phenyl]benzamide
CID 17235626
3-bromo-4-butoxy-N-[4-(tert-butylcarbamoyl)phenyl]benzamide
CID 17199544
3-bromo-4-butoxy-N-(3-carbamoylphenyl)benzamide
CID 26160564
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 4956241
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3-bromo-N-(4-bromophenyl)-4-propoxybenzamide
CID 17342672
3-bromo-N-[4-(2-phenylethoxy)phenyl]-4-propoxybenzamide
CID 17067040
methyl 4-[(3-bromo-4-hexoxybenzoyl)amino]benzoate
CID 4959481
3-bromo-4-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642675

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide?
The IUPAC name of N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide (CID 4955723) is N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide.
What is the SMILES notation for N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide?
The canonical SMILES for N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide is CCCCOc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br.
What is the InChIKey of N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide?
The InChIKey is VYRPXAREOSDKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-2-3-15-28-22-14-9-17(16-21(22)24)23(27)26-20-12-10-19(11-13-20)25-18-7-5-4-6-8-18/h4-14,16,25H,2-3,15H2,1H3,(H,26,27).
What are the key properties of N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide?
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide has a molecular weight of 439.35 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide is sourced from PubChem (CID 4955723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).