N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide

C22H24BrN3O3 — CID 1013445

IUPACN-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C22H24BrN3O3/c1-14-7-8-17(13-19(14)23)22(29)26-25-21(28)16-9-11-18(12-10-16)24-20(27)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyNQNURNXVWYAAJV-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.35
Rot. Bonds4

About N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 1013445) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID1013445
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC NameN-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C22H24BrN3O3/c1-14-7-8-17(13-19(14)23)22(29)26-25-21(28)16-9-11-18(12-10-16)24-20(27)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyNQNURNXVWYAAJV-UHFFFAOYSA-N
XLogP4.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4509550
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17356671
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
N-[4-[[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 3342780
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
N-(3-bromo-4-methylphenyl)-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 113007435
trans-(1S,2S)-2-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 6959180
N-[4-(methylaminocarbamoyl)phenyl]cyclobutanecarboxamide
CID 177007541
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-bromo-4-methylbenzamide
CID 4510996
4-amino-N-(3-bromo-4-methylphenyl)cyclohexane-1-carboxamide
CID 55201939

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 1013445) is N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide is Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br.
What is the InChIKey of N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is NQNURNXVWYAAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-14-7-8-17(13-19(14)23)22(29)26-25-21(28)16-9-11-18(12-10-16)24-20(27)15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 1013445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).