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

C22H26BrN3O4 — CID 17051053

IUPACN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-13(2)12-30-19-10-7-16(23)11-18(19)22(29)26-25-21(28)15-5-8-17(9-6-15)24-20(27)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyORJJBKBPCDCULG-UHFFFAOYSA-N
MW476.37 g/mol
LogP4.15
Rot. Bonds7

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

N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide (PubChem CID 17051053) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
PubChem CID17051053
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC NameN-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C22H26BrN3O4/c1-13(2)12-30-19-10-7-16(23)11-18(19)22(29)26-25-21(28)15-5-8-17(9-6-15)24-20(27)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyORJJBKBPCDCULG-UHFFFAOYSA-N
XLogP4.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 54.15
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-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]acetamide
CID 17050985
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
5-bromo-2-methoxy-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1299225
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide (CID 17051053) is N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide is CC(C)COc1ccc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
The InChIKey is ORJJBKBPCDCULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-13(2)12-30-19-10-7-16(23)11-18(19)22(29)26-25-21(28)15-5-8-17(9-6-15)24-20(27)14(3)4/h5-11,13-14H,12H2,1-4H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide?
N-[4-[[[5-bromo-2-(2-methylpropoxy)benzoyl]amino]carbamoyl]phenyl]-2-methylpropanamide has a molecular weight of 476.37 g/mol, XLogP of 4.15, 7 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]-2-methylpropanamide is sourced from PubChem (CID 17051053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).