2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide

C25H33BrN2O — CID 91549190

IUPAC2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(Cc1ccc(C2CCCCCCC2Br)cc1)Nc1ccccc1
InChIInChI=1S/C25H33BrN2O/c1-28(2)25(29)24(27-21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-3-4-9-13-23(22)26/h5-7,10-11,14-17,22-24,27H,3-4,8-9,12-13,18H2,1-2H3
InChIKeyGDMIWDIBJRABNR-UHFFFAOYSA-N
MW457.46 g/mol
LogP6.00
Rot. Bonds6

About 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide

2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide (PubChem CID 91549190) has the molecular formula C25H33BrN2O and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide
PubChem CID91549190
Molecular FormulaC25H33BrN2O
Molecular Weight457.46 g/mol
Exact Mass456.18
IUPAC Name2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(Cc1ccc(C2CCCCCCC2Br)cc1)Nc1ccccc1
InChIInChI=1S/C25H33BrN2O/c1-28(2)25(29)24(27-21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-3-4-9-13-23(22)26/h5-7,10-11,14-17,22-24,27H,3-4,8-9,12-13,18H2,1-2H3
InChIKeyGDMIWDIBJRABNR-UHFFFAOYSA-N
XLogP6.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.46
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N,N-dimethylbutanamide
CID 137320686
1-bromo-2-phenylcycloheptane
CID 63510810
(2-bromocyclohexyl)benzene;propanal
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4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
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(2S)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
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trans-(1R,2R)-2-[4-(3-methoxy-2-methoxycarbonyl-3-oxopropyl)phenyl]cyclohexane-1-carboxylic acid
CID 59111319
(2S)-2-acetamido-2-cyclopropyl-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 11810108
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-3-carboxamide
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2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
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(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049

Frequently Asked Questions

What is the IUPAC name of 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide?
The IUPAC name of 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide (CID 91549190) is 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)C(Cc1ccc(C2CCCCCCC2Br)cc1)Nc1ccccc1.
What is the InChIKey of 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide?
The InChIKey is GDMIWDIBJRABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O/c1-28(2)25(29)24(27-21-10-6-5-7-11-21)18-19-14-16-20(17-15-19)22-12-8-3-4-9-13-23(22)26/h5-7,10-11,14-17,22-24,27H,3-4,8-9,12-13,18H2,1-2H3.
What are the key properties of 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide?
2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide has a molecular weight of 457.46 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-[4-(2-bromocyclooctyl)phenyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 91549190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).