4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide

C17H17BrClNO2 — CID 18292221

IUPAC4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClNO2/c1-12-15(19)4-2-5-16(12)20-17(21)6-3-11-22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21)
InChIKeyGNPVCCOPUSKNSU-UHFFFAOYSA-N
MW382.69 g/mol
LogP5.21
Rot. Bonds6

About 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide

4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide (PubChem CID 18292221) has the molecular formula C17H17BrClNO2 and a molecular weight of 382.69 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
PubChem CID18292221
Molecular FormulaC17H17BrClNO2
Molecular Weight382.69 g/mol
Exact Mass381.01
IUPAC Name4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide
SMILESCc1c(Cl)cccc1NC(=O)CCCOc1ccc(Br)cc1
InChIInChI=1S/C17H17BrClNO2/c1-12-15(19)4-2-5-16(12)20-17(21)6-3-11-22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21)
InChIKeyGNPVCCOPUSKNSU-UHFFFAOYSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.21
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-(4-bromophenoxy)-N-(2-chlorophenyl)butanamide
CID 3674961
4-(4-acetylphenoxy)-N-(3-chloro-2-methylphenyl)butanamide
CID 2666396
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
3-(3-bromophenoxy)-N-(3-chloro-2-methylphenyl)propanamide
CID 26589795
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188878
N-(3-chloro-2-methylphenyl)-4-(2,3-dimethylphenoxy)butanamide
CID 19190988
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
6-(3-chloro-2-methylanilino)-6-oxohexanoic acid
CID 43529460
N-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)acetamide
CID 759065
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840675

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide?
The IUPAC name of 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide (CID 18292221) is 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide?
The canonical SMILES for 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide is Cc1c(Cl)cccc1NC(=O)CCCOc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide?
The InChIKey is GNPVCCOPUSKNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO2/c1-12-15(19)4-2-5-16(12)20-17(21)6-3-11-22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21).
What are the key properties of 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide?
4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide has a molecular weight of 382.69 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(3-chloro-2-methylphenyl)butanamide is sourced from PubChem (CID 18292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).