4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

C19H19BrF2N2O3 — CID 55790503

IUPAC4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19BrF2N2O3/c1-23-19(26)18(12-8-9-14(21)15(22)11-12)24-17(25)7-4-10-27-16-6-3-2-5-13(16)20/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyWZTKYGXJOCFMGE-UHFFFAOYSA-N
MW441.27 g/mol
LogP3.49
Rot. Bonds8

About 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide

4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (PubChem CID 55790503) has the molecular formula C19H19BrF2N2O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.

Molecular Properties

Compound Name4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
PubChem CID55790503
Molecular FormulaC19H19BrF2N2O3
Molecular Weight441.27 g/mol
Exact Mass440.05
IUPAC Name4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
SMILESCNC(=O)C(NC(=O)CCCOc1ccccc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C19H19BrF2N2O3/c1-23-19(26)18(12-8-9-14(21)15(22)11-12)24-17(25)7-4-10-27-16-6-3-2-5-13(16)20/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,23,26)(H,24,25)
InChIKeyWZTKYGXJOCFMGE-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790441
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)propanamide
CID 134051655
(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841511
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(2-ethoxyphenyl)prop-2-enamide
CID 103597765
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 134051712
2-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]-2-(3,4-difluorophenyl)-N-methylacetamide
CID 55790872
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 134051690
2-(3,4-difluorophenyl)-2-[[2-(4-iodophenoxy)acetyl]amino]-N-methylacetamide
CID 55502598
N-(1-aminohexan-2-yl)-4-(2-bromophenoxy)butanamide
CID 119667552
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55483855

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The IUPAC name of 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide (CID 55790503) is 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide.
What is the SMILES notation for 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The canonical SMILES for 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is CNC(=O)C(NC(=O)CCCOc1ccccc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
The InChIKey is WZTKYGXJOCFMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N2O3/c1-23-19(26)18(12-8-9-14(21)15(22)11-12)24-17(25)7-4-10-27-16-6-3-2-5-13(16)20/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide?
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide has a molecular weight of 441.27 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide is sourced from PubChem (CID 55790503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).