2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide

C23H20BrN3O5 — CID 55358458

IUPAC2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C23H20BrN3O5/c1-31-19-12-11-14(13-20(19)32-2)21(28)26-27-23(30)16-8-4-6-10-18(16)25-22(29)15-7-3-5-9-17(15)24/h3-13H,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyXFKPVLLYBLOOQI-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.79
Rot. Bonds6

About 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide

2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide (PubChem CID 55358458) has the molecular formula C23H20BrN3O5 and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
PubChem CID55358458
Molecular FormulaC23H20BrN3O5
Molecular Weight498.33 g/mol
Exact Mass497.06
IUPAC Name2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESCOc1ccc(C(=O)NNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C23H20BrN3O5/c1-31-19-12-11-14(13-20(19)32-2)21(28)26-27-23(30)16-8-4-6-10-18(16)25-22(29)15-7-3-5-9-17(15)24/h3-13H,1-2H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyXFKPVLLYBLOOQI-UHFFFAOYSA-N
XLogP3.79
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-3,4-dimethoxybenzamide
CID 17394178
2-bromo-N-(2-methoxyphenyl)benzamide
CID 676344
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
N'-(2-bromobenzoyl)-3-(ethoxymethyl)-4-methoxybenzohydrazide
CID 8870531
N-[2-[(3-chloro-4-methoxyphenyl)carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 2185661
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
N'-(5-bromo-2-methoxybenzoyl)-3,4-dimethoxybenzohydrazide
CID 17094413
3,4-dimethoxy-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 18089928
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
4-(difluoromethoxy)-3-methoxy-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 51218194

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide (CID 55358458) is 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide is COc1ccc(C(=O)NNC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide?
The InChIKey is XFKPVLLYBLOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5/c1-31-19-12-11-14(13-20(19)32-2)21(28)26-27-23(30)16-8-4-6-10-18(16)25-22(29)15-7-3-5-9-17(15)24/h3-13H,1-2H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide?
2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide has a molecular weight of 498.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 55358458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).