4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide

C18H18BrN3O3 — CID 126011313

IUPAC4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
SMILESCC(C)C(=O)NNC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-11(2)16(23)21-22-18(25)14-5-3-4-6-15(14)20-17(24)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyYDCAHBWQOFZYKU-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.12
Rot. Bonds4

About 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide

4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide (PubChem CID 126011313) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
PubChem CID126011313
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide
SMILESCC(C)C(=O)NNC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O3/c1-11(2)16(23)21-22-18(25)14-5-3-4-6-15(14)20-17(24)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,20,24)(H,21,23)(H,22,25)
InChIKeyYDCAHBWQOFZYKU-UHFFFAOYSA-N
XLogP3.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromobenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 2943396
4-bromo-N-[2-[[(2,4-dichlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126004546
4-bromo-N-[2-(1-bromoethyl)phenyl]benzamide
CID 114315538
2-benzamido-N-[(2R)-1-(4-bromoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 1340022
2-[(4-bromobenzoyl)amino]-N-cyclopropylbenzamide
CID 7729400
2-benzamido-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 30548525
N-benzyl-2-[(4-bromobenzoyl)amino]benzamide
CID 17256451
N'-(4-bromobenzoyl)-2-propan-2-ylsulfanylbenzohydrazide
CID 78773955
4-bromo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 42120723
N-[1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl]-2-[(4-methylbenzoyl)amino]benzamide
CID 3829740
(E)-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]-3-phenylprop-2-enamide
CID 126006435
N-(2-aminoethyl)-2-[[4-(2-methylpropanoylamino)benzoyl]amino]benzamide
CID 120603872

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide (CID 126011313) is 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide is CC(C)C(=O)NNC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide?
The InChIKey is YDCAHBWQOFZYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-11(2)16(23)21-22-18(25)14-5-3-4-6-15(14)20-17(24)12-7-9-13(19)10-8-12/h3-11H,1-2H3,(H,20,24)(H,21,23)(H,22,25).
What are the key properties of 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide?
4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide has a molecular weight of 404.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(2-methylpropanoylamino)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126011313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).