5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide

C28H31BrN2O3 — CID 17235078

IUPAC5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31BrN2O3/c1-5-6-17-34-25-16-11-21(29)18-24(25)27(33)31-23-14-12-22(13-15-23)30-26(32)19-7-9-20(10-8-19)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyKQGLDAIRTAUWAY-UHFFFAOYSA-N
MW523.47 g/mol
LogP7.43
Rot. Bonds8

About 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide

5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide (PubChem CID 17235078) has the molecular formula C28H31BrN2O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
PubChem CID17235078
Molecular FormulaC28H31BrN2O3
Molecular Weight523.47 g/mol
Exact Mass522.15
IUPAC Name5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C28H31BrN2O3/c1-5-6-17-34-25-16-11-21(29)18-24(25)27(33)31-23-14-12-22(13-15-23)30-26(32)19-7-9-20(10-8-19)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33)
InChIKeyKQGLDAIRTAUWAY-UHFFFAOYSA-N
XLogP7.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 57.43
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

5-bromo-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-(3-methylbutoxy)benzamide
CID 17235080
N-[4-[[(5-bromo-2-butoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17350275
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 28642686
5-bromo-2-butoxy-N-(4-hexoxyphenyl)benzamide
CID 17350069
N-[4-[[[5-bromo-2-(2-phenylethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17046423
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-2-pentoxybenzamide
CID 17235052
5-bromo-N-[4-(butan-2-ylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17201327
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
5-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-2-ethoxybenzamide
CID 1026563
5-bromo-2-butoxy-N-[3-(tert-butylcarbamoyl)phenyl]benzamide
CID 28639499
5-bromo-N-[4-(dipropylcarbamoyl)phenyl]-2-hexoxybenzamide
CID 17196231

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide (CID 17235078) is 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
The InChIKey is KQGLDAIRTAUWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3/c1-5-6-17-34-25-16-11-21(29)18-24(25)27(33)31-23-14-12-22(13-15-23)30-26(32)19-7-9-20(10-8-19)28(2,3)4/h7-16,18H,5-6,17H2,1-4H3,(H,30,32)(H,31,33).
What are the key properties of 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide?
5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide has a molecular weight of 523.47 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[4-[(4-tert-butylbenzoyl)amino]phenyl]benzamide is sourced from PubChem (CID 17235078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).