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

C26H32BrN3O4 — CID 17350317

IUPACN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C26H32BrN3O4/c1-26(2,3)19-11-14-22(21(27)15-19)34-16-23(31)29-30-25(33)18-9-12-20(13-10-18)28-24(32)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyQRXUUCFQZIMIJI-UHFFFAOYSA-N
MW530.46 g/mol
LogP5.11
Rot. Bonds6

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

N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 17350317) has the molecular formula C26H32BrN3O4 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID17350317
Molecular FormulaC26H32BrN3O4
Molecular Weight530.46 g/mol
Exact Mass529.16
IUPAC NameN-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1
InChIInChI=1S/C26H32BrN3O4/c1-26(2,3)19-11-14-22(21(27)15-19)34-16-23(31)29-30-25(33)18-9-12-20(13-10-18)28-24(32)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyQRXUUCFQZIMIJI-UHFFFAOYSA-N
XLogP5.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.46
LogP ≤ 55.11
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-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
N-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3495457
N-[4-[[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4960820
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[2-(2-bromo-4-ethylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3255654
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 17350317) is N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)c(Br)c1.
What is the InChIKey of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is QRXUUCFQZIMIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O4/c1-26(2,3)19-11-14-22(21(27)15-19)34-16-23(31)29-30-25(33)18-9-12-20(13-10-18)28-24(32)17-7-5-4-6-8-17/h9-15,17H,4-8,16H2,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 530.46 g/mol, XLogP of 5.11, 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]cyclohexanecarboxamide is sourced from PubChem (CID 17350317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).