2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide

C16H22N2O3 — CID 118157580

IUPAC2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
SMILESCC#CCOc1ccc(CC(N)C(=O)NOCCC)cc1
InChIInChI=1S/C16H22N2O3/c1-3-5-11-20-14-8-6-13(7-9-14)12-15(17)16(19)18-21-10-4-2/h6-9,15H,4,10-12,17H2,1-2H3,(H,18,19)
InChIKeyXBUAREFNUUYNMG-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.42
Rot. Bonds8

About 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide

2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide (PubChem CID 118157580) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide.

Molecular Properties

Compound Name2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
PubChem CID118157580
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide
SMILESCC#CCOc1ccc(CC(N)C(=O)NOCCC)cc1
InChIInChI=1S/C16H22N2O3/c1-3-5-11-20-14-8-6-13(7-9-14)12-15(17)16(19)18-21-10-4-2/h6-9,15H,4,10-12,17H2,1-2H3,(H,18,19)
InChIKeyXBUAREFNUUYNMG-UHFFFAOYSA-N
XLogP1.42
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-but-2-ynoxyphenyl)-N-methylpropanamide;hydrochloride
CID 118158118
methyl 2-amino-3-(4-but-2-ynoxyphenyl)propanoate;hydrochloride
CID 67118244
methyl (5S)-5-amino-6-(4-but-2-ynoxyphenyl)-4-oxohexanoate
CID 159617986
(2-methoxy-2-oxoethyl) (2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanoate
CID 90060076
methyl (3S)-3-amino-4-(4-but-2-ynoxyphenyl)butanoate
CID 140702267
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
CID 144573581
methyl 2-amino-3-(4-prop-2-ynoxyphenyl)propanoate
CID 61299171
tert-butyl N-[(2S)-1-amino-3-(4-but-2-ynoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118260243
2-amino-3-(4-ethoxyphenyl)-N',N'-dimethylpropanehydrazide
CID 116849927
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
CID 63367698
(2R)-2-amino-N-but-2-ynyl-3-phenylpropanamide
CID 104861124

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide?
The IUPAC name of 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide (CID 118157580) is 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide.
What is the SMILES notation for 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide?
The canonical SMILES for 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide is CC#CCOc1ccc(CC(N)C(=O)NOCCC)cc1.
What is the InChIKey of 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide?
The InChIKey is XBUAREFNUUYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-5-11-20-14-8-6-13(7-9-14)12-15(17)16(19)18-21-10-4-2/h6-9,15H,4,10-12,17H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide?
2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide has a molecular weight of 290.36 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-but-2-ynoxyphenyl)-N-propoxypropanamide is sourced from PubChem (CID 118157580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).