N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

C24H28BrN3O5 — CID 17356671

IUPACN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCOCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O5/c1-32-13-14-33-21-12-9-18(15-20(21)25)24(31)28-27-23(30)17-7-10-19(11-8-17)26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyJTEVHWPZSCKQCY-UHFFFAOYSA-N
MW518.41 g/mol
LogP4.07
Rot. Bonds8

About N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide

N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (PubChem CID 17356671) has the molecular formula C24H28BrN3O5 and a molecular weight of 518.41 g/mol. Its IUPAC name is N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
PubChem CID17356671
Molecular FormulaC24H28BrN3O5
Molecular Weight518.41 g/mol
Exact Mass517.12
IUPAC NameN-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
SMILESCOCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C24H28BrN3O5/c1-32-13-14-33-21-12-9-18(15-20(21)25)24(31)28-27-23(30)17-7-10-19(11-8-17)26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyJTEVHWPZSCKQCY-UHFFFAOYSA-N
XLogP4.07
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 17350317
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073185
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
N-[4-[[(3-bromo-4-methylbenzoyl)amino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 1013445
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
N-[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4504416
3-bromo-N-cyclopentyl-4-(2-methoxyethoxy)benzamide
CID 15943284
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-[4-[[[2-(2,4-dibromophenoxy)acetyl]amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4508218
3-bromo-N'-(4-methoxybenzoyl)-4-(2-methoxyethoxy)benzohydrazide
CID 17356623

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide (CID 17356671) is N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is COCCOc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C3CCCCC3)cc2)cc1Br.
What is the InChIKey of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
The InChIKey is JTEVHWPZSCKQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O5/c1-32-13-14-33-21-12-9-18(15-20(21)25)24(31)28-27-23(30)17-7-10-19(11-8-17)26-22(29)16-5-3-2-4-6-16/h7-12,15-16H,2-6,13-14H2,1H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide?
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide has a molecular weight of 518.41 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 17356671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).