N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide

C20H22BrN3O4 — CID 17050985

IUPACN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(2)11-28-18-9-6-15(21)10-17(18)20(27)24-23-19(26)14-4-7-16(8-5-14)22-13(3)25/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQTTSKZJZQQKDEF-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.52
Rot. Bonds6

About N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide

N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide (PubChem CID 17050985) has the molecular formula C20H22BrN3O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
PubChem CID17050985
Molecular FormulaC20H22BrN3O4
Molecular Weight448.32 g/mol
Exact Mass447.08
IUPAC NameN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCC(C)C)cc1
InChIInChI=1S/C20H22BrN3O4/c1-12(2)11-28-18-9-6-15(21)10-17(18)20(27)24-23-19(26)14-4-7-16(8-5-14)22-13(3)25/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyQTTSKZJZQQKDEF-UHFFFAOYSA-N
XLogP3.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
CID 17051053
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
N-[4-[[[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-3-methylbutanamide
CID 17357411
5-bromo-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
5-bromo-N'-(3-methylbenzoyl)-2-(2-methylpropoxy)benzohydrazide
CID 17050976
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325
5-bromo-N-[4-(cyclohexylcarbamoyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 28587804
5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
4-[2-[5-bromo-2-(2-methylpropoxy)benzoyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17051020
N-[4-[[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]carbamoyl]phenyl]pentanamide
CID 17350925
5-bromo-N-[4-(3-methylbutoxy)phenyl]-2-(2-methylpropoxy)benzamide
CID 17050851
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide (CID 17050985) is N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)NNC(=O)c2cc(Br)ccc2OCC(C)C)cc1.
What is the InChIKey of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide?
The InChIKey is QTTSKZJZQQKDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4/c1-12(2)11-28-18-9-6-15(21)10-17(18)20(27)24-23-19(26)14-4-7-16(8-5-14)22-13(3)25/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide?
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide has a molecular weight of 448.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide is sourced from PubChem (CID 17050985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).