(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide

C17H17BrClNO2 — CID 99950247

IUPAC(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H17BrClNO2/c1-3-16(22-13-6-4-5-11(2)9-13)17(21)20-12-7-8-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyLVPHMVQAQLPHBS-INIZCTEOSA-N
MW382.69 g/mol
LogP5.21
Rot. Bonds5

About (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide

(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide (PubChem CID 99950247) has the molecular formula C17H17BrClNO2 and a molecular weight of 382.69 g/mol. Its IUPAC name is (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide
PubChem CID99950247
Molecular FormulaC17H17BrClNO2
Molecular Weight382.69 g/mol
Exact Mass381.01
IUPAC Name(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H17BrClNO2/c1-3-16(22-13-6-4-5-11(2)9-13)17(21)20-12-7-8-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyLVPHMVQAQLPHBS-INIZCTEOSA-N
XLogP5.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.69
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928544
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-chlorophenoxy)butanamide
CID 9173008
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
2-(3-methylphenoxy)-N-[4-[4-[2-(3-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 4929418
N-(3,4-difluorophenyl)-2-(3-methylphenoxy)butanamide
CID 43905460
(2R)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579556
2-(3-methylphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189216
(2S)-2-(3-methylphenoxy)-N-[4-(propanoylamino)phenyl]butanamide
CID 42579555
N-(3-chloro-4-fluorophenyl)-3-[2-(3-methylphenoxy)butanoylamino]benzamide
CID 43877932
(2R)-N-[4-(diethylaminomethyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 99954912
N-[4-[2-(3-methylphenoxy)butanoylamino]phenyl]benzamide
CID 17235402

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide (CID 99950247) is (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide?
The InChIKey is LVPHMVQAQLPHBS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BrClNO2/c1-3-16(22-13-6-4-5-11(2)9-13)17(21)20-12-7-8-14(18)15(19)10-12/h4-10,16H,3H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide?
(2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide has a molecular weight of 382.69 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-3-chlorophenyl)-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 99950247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).