3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide

C24H22Br2N2O3 — CID 18839413

IUPAC3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H22Br2N2O3/c1-15(2)31-21-11-9-16(10-12-21)22(27-23(29)17-5-3-7-19(25)13-17)28-24(30)18-6-4-8-20(26)14-18/h3-15,22H,1-2H3,(H,27,29)(H,28,30)
InChIKeyAAXYMWWEDPDXAF-UHFFFAOYSA-N
MW546.26 g/mol
LogP5.86
Rot. Bonds7

About 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide

3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide (PubChem CID 18839413) has the molecular formula C24H22Br2N2O3 and a molecular weight of 546.26 g/mol. Its IUPAC name is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
PubChem CID18839413
Molecular FormulaC24H22Br2N2O3
Molecular Weight546.26 g/mol
Exact Mass544.00
IUPAC Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
SMILESCC(C)Oc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H22Br2N2O3/c1-15(2)31-21-11-9-16(10-12-21)22(27-23(29)17-5-3-7-19(25)13-17)28-24(30)18-6-4-8-20(26)14-18/h3-15,22H,1-2H3,(H,27,29)(H,28,30)
InChIKeyAAXYMWWEDPDXAF-UHFFFAOYSA-N
XLogP5.86
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
CID 2526949
3-methoxy-N-[[(3-methoxybenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
CID 18839415
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 18890057
4-methyl-N-[[(4-methylbenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
CID 18839408
N-propan-2-yl-3-propan-2-yloxybenzamide
CID 8779048
3-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328579
3-bromo-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751551
3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
3-chloro-N-[[(3-chlorobenzoyl)amino]-(4-ethoxyphenyl)methyl]benzamide
CID 4636503
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
3-bromo-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 54790816
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide (CID 18839413) is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide is CC(C)Oc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide?
The InChIKey is AAXYMWWEDPDXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N2O3/c1-15(2)31-21-11-9-16(10-12-21)22(27-23(29)17-5-3-7-19(25)13-17)28-24(30)18-6-4-8-20(26)14-18/h3-15,22H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide?
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide has a molecular weight of 546.26 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide is sourced from PubChem (CID 18839413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).