N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

C24H28BrN3O4 — CID 3342780

IUPACN-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H28BrN3O4/c1-15-12-19(25)13-16(2)22(15)32-14-21(29)27-28-24(31)18-8-10-20(11-9-18)26-23(30)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyLQOSXEMNMKUSQX-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.42
Rot. Bonds6

About N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 3342780) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID3342780
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC NameN-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C24H28BrN3O4/c1-15-12-19(25)13-16(2)22(15)32-14-21(29)27-28-24(31)18-8-10-20(11-9-18)26-23(30)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)
InChIKeyLQOSXEMNMKUSQX-UHFFFAOYSA-N
XLogP4.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.42
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-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509981
N-[4-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3495457
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
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-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 17096567
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
N-[4-[[[2-(4-bromo-2-chlorophenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3293927
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 3342780) is N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is LQOSXEMNMKUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-15-12-19(25)13-16(2)22(15)32-14-21(29)27-28-24(31)18-8-10-20(11-9-18)26-23(30)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,26,30)(H,27,29)(H,28,31).
What are the key properties of N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 502.41 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 3342780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).