3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide

C22H18Br2N2O3 — CID 2526949

IUPAC3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H18Br2N2O3/c1-29-19-10-8-14(9-11-19)20(25-21(27)15-4-2-6-17(23)12-15)26-22(28)16-5-3-7-18(24)13-16/h2-13,20H,1H3,(H,25,27)(H,26,28)
InChIKeyJXBQXMHIMKPWPC-UHFFFAOYSA-N
MW518.21 g/mol
LogP5.08
Rot. Bonds6

About 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide

3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide (PubChem CID 2526949) has the molecular formula C22H18Br2N2O3 and a molecular weight of 518.21 g/mol. Its IUPAC name is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
PubChem CID2526949
Molecular FormulaC22H18Br2N2O3
Molecular Weight518.21 g/mol
Exact Mass515.97
IUPAC Name3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H18Br2N2O3/c1-29-19-10-8-14(9-11-19)20(25-21(27)15-4-2-6-17(23)12-15)26-22(28)16-5-3-7-18(24)13-16/h2-13,20H,1H3,(H,25,27)(H,26,28)
InChIKeyJXBQXMHIMKPWPC-UHFFFAOYSA-N
XLogP5.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.21
LogP ≤ 55.08
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-propan-2-yloxyphenyl)methyl]benzamide
CID 18839413
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxy-3-propan-2-yloxyphenyl)methyl]benzamide
CID 18890057
3-methoxy-N-[[(3-methoxybenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
CID 18839415
3-bromo-N-[2-[1-(4-methoxyphenyl)propylamino]-2-oxoethyl]benzamide
CID 24547680
3-bromo-N-[2-[[(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 17435888
3-bromo-N-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]benzamide
CID 40789490
3-bromo-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]benzamide
CID 1323549
3-bromo-N-[3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 118722824
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-heptoxy-3-methoxyphenyl)methyl]benzamide
CID 5209327
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
1-(3-bromophenyl)-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 54856242
3-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 17328579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide (CID 2526949) is 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide is COc1ccc(C(NC(=O)c2cccc(Br)c2)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide?
The InChIKey is JXBQXMHIMKPWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O3/c1-29-19-10-8-14(9-11-19)20(25-21(27)15-4-2-6-17(23)12-15)26-22(28)16-5-3-7-18(24)13-16/h2-13,20H,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide?
3-bromo-N-[[(3-bromobenzoyl)amino]-(4-methoxyphenyl)methyl]benzamide has a molecular weight of 518.21 g/mol, XLogP of 5.08, 6 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-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 2526949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).