N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide

C27H28BrN3O4 — CID 17350309

IUPACN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c1
InChIInChI=1S/C27H28BrN3O4/c1-17-6-5-7-19(14-17)25(33)29-21-11-8-18(9-12-21)26(34)31-30-24(32)16-35-23-13-10-20(15-22(23)28)27(2,3)4/h5-15H,16H2,1-4H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyLLJCZXTXRJAZBZ-UHFFFAOYSA-N
MW538.44 g/mol
LogP5.15
Rot. Bonds6

About N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide

N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 17350309) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID17350309
Molecular FormulaC27H28BrN3O4
Molecular Weight538.44 g/mol
Exact Mass537.13
IUPAC NameN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c1
InChIInChI=1S/C27H28BrN3O4/c1-17-6-5-7-19(14-17)25(33)29-21-11-8-18(9-12-21)26(34)31-30-24(32)16-35-23-13-10-20(15-22(23)28)27(2,3)4/h5-15H,16H2,1-4H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyLLJCZXTXRJAZBZ-UHFFFAOYSA-N
XLogP5.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.44
LogP ≤ 55.15
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-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 4922470
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-methylbenzohydrazide
CID 5245314
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
N-[4-[[(3-bromo-4-ethoxybenzoyl)amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17073921
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3-(2-ethoxyethoxy)benzohydrazide
CID 17139777
N-[4-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3347368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide (CID 17350309) is N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(C(C)(C)C)cc3Br)cc2)c1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is LLJCZXTXRJAZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-17-6-5-7-19(14-17)25(33)29-21-11-8-18(9-12-21)26(34)31-30-24(32)16-35-23-13-10-20(15-22(23)28)27(2,3)4/h5-15H,16H2,1-4H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 538.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 17350309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).