3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide

C26H27BrN2O3 — CID 4955844

IUPAC3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C26H27BrN2O3/c1-4-5-14-32-24-13-11-19(16-22(24)27)25(30)29-23-9-7-6-8-21(23)26(31)28-20-12-10-17(2)18(3)15-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyYUQHDEGVNZZBLQ-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.75
Rot. Bonds8

About 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide

3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide (PubChem CID 4955844) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
PubChem CID4955844
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
SMILESCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br
InChIInChI=1S/C26H27BrN2O3/c1-4-5-14-32-24-13-11-19(16-22(24)27)25(30)29-23-9-7-6-8-21(23)26(31)28-20-12-10-17(2)18(3)15-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyYUQHDEGVNZZBLQ-UHFFFAOYSA-N
XLogP6.75
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.75
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

3-bromo-N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343107
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342800
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17149402
3-bromo-N-[2-(butylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 17149395
3-bromo-4-ethoxy-N-[2-[(4-ethoxyphenyl)carbamoyl]phenyl]benzamide
CID 17073820
3-bromo-4-(2-methoxyethoxy)-N-[2-(phenylcarbamoyl)phenyl]benzamide
CID 17356314
N-(3,4-dimethylphenyl)-2-[(2-propoxybenzoyl)amino]benzamide
CID 4948024
3-bromo-N-[2-(ethylcarbamoyl)phenyl]-4-propoxybenzamide
CID 17342812
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
N-(4-anilinophenyl)-3-bromo-4-butoxybenzamide
CID 4955723
3-bromo-4-(2-methoxyethoxy)-N-[4-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 17251662
3-bromo-N-[2-(dimethylcarbamoyl)phenyl]-4-hexoxybenzamide
CID 4959553

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide (CID 4955844) is 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide is CCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide?
The InChIKey is YUQHDEGVNZZBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-4-5-14-32-24-13-11-19(16-22(24)27)25(30)29-23-9-7-6-8-21(23)26(31)28-20-12-10-17(2)18(3)15-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide?
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide has a molecular weight of 495.42 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4955844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).