(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide

C17H26BrNO3 — CID 100726840

IUPAC(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCBr)cc1
InChIInChI=1S/C17H26BrNO3/c1-4-6-11-17(3,22-5-2)16(20)19-14-7-9-15(10-8-14)21-13-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeySDNGPULOJARGFG-KRWDZBQOSA-N
MW372.30 g/mol
LogP4.38
Rot. Bonds10

About (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide

(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide (PubChem CID 100726840) has the molecular formula C17H26BrNO3 and a molecular weight of 372.30 g/mol. Its IUPAC name is (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
PubChem CID100726840
Molecular FormulaC17H26BrNO3
Molecular Weight372.30 g/mol
Exact Mass371.11
IUPAC Name(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCBr)cc1
InChIInChI=1S/C17H26BrNO3/c1-4-6-11-17(3,22-5-2)16(20)19-14-7-9-15(10-8-14)21-13-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeySDNGPULOJARGFG-KRWDZBQOSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100726828
N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylhexanamide
CID 133246014
(2S)-2-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-2-methylheptanamide
CID 100728823
(2R)-2-methyl-2-propoxy-N-(4-propoxyphenyl)hexanamide
CID 100741376
(2S)-2-ethoxy-N-[4-(2-ethoxyethoxy)phenyl]-2-methylheptanamide
CID 100728845
(2R)-2-ethoxy-N-(4-methoxyphenyl)-2-methylhexanamide
CID 100726485
(2S)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylpentanamide
CID 100697214
2-ethoxy-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanamide
CID 133246685
2-ethoxy-2-methyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 133246665
(2S)-N-[4-[3-(dimethylamino)propoxy]phenyl]-2-ethoxy-2-methylpentanamide
CID 100724805
(2R)-N-[4-(2-bromoethoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 100693614
(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728392

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The IUPAC name of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide (CID 100726840) is (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide.
What is the SMILES notation for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The canonical SMILES for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide is CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCBr)cc1.
What is the InChIKey of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The InChIKey is SDNGPULOJARGFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26BrNO3/c1-4-6-11-17(3,22-5-2)16(20)19-14-7-9-15(10-8-14)21-13-12-18/h7-10H,4-6,11-13H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide?
(2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide has a molecular weight of 372.30 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-bromoethoxy)phenyl]-2-ethoxy-2-methylhexanamide is sourced from PubChem (CID 100726840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).