N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

C25H24BrN3O4 — CID 17355494

IUPACN-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C25H24BrN3O4/c1-15(2)33-22-13-10-18(14-21(22)26)24(31)29-28-23(30)17-8-11-19(12-9-17)27-25(32)20-7-5-4-6-16(20)3/h4-15H,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyTYKFPCVGIZMVBF-UHFFFAOYSA-N
MW510.39 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 17355494) has the molecular formula C25H24BrN3O4 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
PubChem CID17355494
Molecular FormulaC25H24BrN3O4
Molecular Weight510.39 g/mol
Exact Mass509.10
IUPAC NameN-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
InChIInChI=1S/C25H24BrN3O4/c1-15(2)33-22-13-10-18(14-21(22)26)24(31)29-28-23(30)17-8-11-19(12-9-17)27-25(32)20-7-5-4-6-16(20)3/h4-15H,1-3H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyTYKFPCVGIZMVBF-UHFFFAOYSA-N
XLogP4.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 17355526
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-bromo-4-(2-methoxyethoxy)-N-[4-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 17251662
N-(4-acetylphenyl)-3-bromo-4-propan-2-yloxybenzamide
CID 17355171
3-bromo-4-butoxy-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]benzamide
CID 4956213
3-bromo-N-(4-fluorophenyl)-4-propan-2-yloxybenzamide
CID 17355174
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 17357383
3-bromo-4-methyl-N'-(2-methylbenzoyl)benzohydrazide
CID 920964
3-bromo-4-propan-2-yloxy-N-(2-propan-2-yloxyphenyl)benzamide
CID 17150992
3-bromo-N-[[(2-bromobenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356132
N-[4-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 1145926
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17251819

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (CID 17355494) is N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.
What is the InChIKey of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
The InChIKey is TYKFPCVGIZMVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-15(2)33-22-13-10-18(14-21(22)26)24(31)29-28-23(30)17-8-11-19(12-9-17)27-25(32)20-7-5-4-6-16(20)3/h4-15H,1-3H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?
N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 510.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 17355494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).