(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide

C15H20BrNO3 — CID 94818734

IUPAC(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-5-8-20-11(3)15(18)17-10(2)12-6-7-14(19-4)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyXHQGLRKFTKANCD-QWRGUYRKSA-N
MW342.23 g/mol
LogP3.23
Rot. Bonds7

About (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide

(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide (PubChem CID 94818734) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
PubChem CID94818734
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
SMILESC=CCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H20BrNO3/c1-5-8-20-11(3)15(18)17-10(2)12-6-7-14(19-4)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyXHQGLRKFTKANCD-QWRGUYRKSA-N
XLogP3.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide
CID 48850979
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentanamide
CID 43713410
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 61178461
(2S)-2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]butanamide;hydrochloride
CID 119273672
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 81489289
3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-phenylpropanamide;hydrochloride
CID 119694035

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide (CID 94818734) is (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide is C=CCO[C@@H](C)C(=O)N[C@@H](C)c1ccc(OC)c(Br)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide?
The InChIKey is XHQGLRKFTKANCD-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-5-8-20-11(3)15(18)17-10(2)12-6-7-14(19-4)13(16)9-12/h5-7,9-11H,1,8H2,2-4H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide?
(2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide has a molecular weight of 342.23 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-prop-2-enoxypropanamide is sourced from PubChem (CID 94818734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).