N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide

C25H25BrClNO2 — CID 19205916

IUPACN-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NC(c2ccccc2)c2ccccc2)c(Br)c(C)c1Cl
InChIInChI=1S/C25H25BrClNO2/c1-17-16-21(23(26)18(2)24(17)27)30-15-9-14-22(29)28-25(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,16,25H,9,14-15H2,1-2H3,(H,28,29)
InChIKeyXMHIAQLBVNYUPS-UHFFFAOYSA-N
MW486.84 g/mol
LogP6.78
Rot. Bonds8

About N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide

N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide (PubChem CID 19205916) has the molecular formula C25H25BrClNO2 and a molecular weight of 486.84 g/mol. Its IUPAC name is N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
PubChem CID19205916
Molecular FormulaC25H25BrClNO2
Molecular Weight486.84 g/mol
Exact Mass485.08
IUPAC NameN-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
SMILESCc1cc(OCCCC(=O)NC(c2ccccc2)c2ccccc2)c(Br)c(C)c1Cl
InChIInChI=1S/C25H25BrClNO2/c1-17-16-21(23(26)18(2)24(17)27)30-15-9-14-22(29)28-25(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,16,25H,9,14-15H2,1-2H3,(H,28,29)
InChIKeyXMHIAQLBVNYUPS-UHFFFAOYSA-N
XLogP6.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 19205871
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(2-methylpropyl)butanamide
CID 19205848
(2-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206077
(4-phenylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206075
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-chloro-3-(trifluoromethyl)phenyl]butanamide
CID 19205971
N-(4-acetylphenyl)-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide
CID 19205996
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclododecylbutanamide
CID 19205855
(2,6-dimethylphenyl) 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206055
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 19205951
ethyl 2-[4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 19205961
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 19205915
4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 19205989

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The IUPAC name of N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide (CID 19205916) is N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide.
What is the SMILES notation for N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The canonical SMILES for N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide is Cc1cc(OCCCC(=O)NC(c2ccccc2)c2ccccc2)c(Br)c(C)c1Cl.
What is the InChIKey of N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
The InChIKey is XMHIAQLBVNYUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClNO2/c1-17-16-21(23(26)18(2)24(17)27)30-15-9-14-22(29)28-25(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-13,16,25H,9,14-15H2,1-2H3,(H,28,29).
What are the key properties of N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide?
N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide has a molecular weight of 486.84 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanamide is sourced from PubChem (CID 19205916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).