N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide

C18H20BrNO2 — CID 46763093

IUPACN-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrNO2/c1-4-17(22-16-9-8-12(2)13(3)10-16)18(21)20-15-7-5-6-14(19)11-15/h5-11,17H,4H2,1-3H3,(H,20,21)
InChIKeyKHBNQUWVSMUGLW-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.86
Rot. Bonds5

About N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide

N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide (PubChem CID 46763093) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
PubChem CID46763093
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC NameN-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
SMILESCCC(Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H20BrNO2/c1-4-17(22-16-9-8-12(2)13(3)10-16)18(21)20-15-7-5-6-14(19)11-15/h5-11,17H,4H2,1-3H3,(H,20,21)
InChIKeyKHBNQUWVSMUGLW-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3,4-dimethylphenoxy)butanoylamino]benzamide
CID 53284317
methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
(2S)-N-(3-bromophenyl)-2-(4-fluorophenoxy)butanamide
CID 92679949
2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 43905698
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557
(2S)-N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 9172441
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
(2R)-N-(3,4-difluorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92682069
(2S)-N-(3,4-dichlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92678020
(2R)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133224

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide?
The IUPAC name of N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide (CID 46763093) is N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide?
The canonical SMILES for N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide is CCC(Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide?
The InChIKey is KHBNQUWVSMUGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-4-17(22-16-9-8-12(2)13(3)10-16)18(21)20-15-7-5-6-14(19)11-15/h5-11,17H,4H2,1-3H3,(H,20,21).
What are the key properties of N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide?
N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide has a molecular weight of 362.27 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide is sourced from PubChem (CID 46763093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).