N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide

C20H22BrCl2N3O2 — CID 71513973

IUPACN-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C20H22BrCl2N3O2/c1-12-8-14(21)9-15(17(12)25-19(28)20(2,3)11-22)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyCXJXWXKRLFVCRH-UHFFFAOYSA-N
MW487.23 g/mol
LogP5.05
Rot. Bonds7

About N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide

N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 71513973) has the molecular formula C20H22BrCl2N3O2 and a molecular weight of 487.23 g/mol. Its IUPAC name is N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide
PubChem CID71513973
Molecular FormulaC20H22BrCl2N3O2
Molecular Weight487.23 g/mol
Exact Mass485.03
IUPAC NameN-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C20H22BrCl2N3O2/c1-12-8-14(21)9-15(17(12)25-19(28)20(2,3)11-22)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyCXJXWXKRLFVCRH-UHFFFAOYSA-N
XLogP5.05
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.23
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 63681085
3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 71513735
N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide
CID 71513516
N-[(2-chlorophenyl)methyl]-4-hydroxy-2-methylbenzamide
CID 103863466
3-bromo-5-[(2-chlorophenyl)methylamino]benzoic acid
CID 102822404
3-chloro-N-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 83079158
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
2-[(4-bromo-2,6-dimethylanilino)methyl]benzamide
CID 28596653
N-(3-bromo-5-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 107582673
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
N-(4-bromo-2,6-dimethylphenyl)-2,2,2-trichloroacetamide
CID 880666

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide (CID 71513973) is N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide is Cc1cc(Br)cc(C(=O)NNCc2ccccc2Cl)c1NC(=O)C(C)(C)CCl.
What is the InChIKey of N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide?
The InChIKey is CXJXWXKRLFVCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrCl2N3O2/c1-12-8-14(21)9-15(17(12)25-19(28)20(2,3)11-22)18(27)26-24-10-13-6-4-5-7-16(13)23/h4-9,24H,10-11H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide?
N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 487.23 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 71513973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).