(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide

C16H20N4O3 — CID 95248784

IUPAC(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)NCCCn2cncn2)c1
InChIInChI=1S/C16H20N4O3/c1-12(21)14-5-3-6-15(9-14)23-13(2)16(22)18-7-4-8-20-11-17-10-19-20/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyKOBKYHSPTQNACI-CYBMUJFWSA-N
MW316.36 g/mol
LogP1.45
Rot. Bonds8

About (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide

(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide (PubChem CID 95248784) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
PubChem CID95248784
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
SMILESCC(=O)c1cccc(O[C@H](C)C(=O)NCCCn2cncn2)c1
InChIInChI=1S/C16H20N4O3/c1-12(21)14-5-3-6-15(9-14)23-13(2)16(22)18-7-4-8-20-11-17-10-19-20/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyKOBKYHSPTQNACI-CYBMUJFWSA-N
XLogP1.45
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylphenoxy)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391090
2-(3-acetylphenoxy)-N-(2-aminoethyl)propanamide;hydrochloride
CID 119382393
2-(3-acetylphenoxy)-N-[2-(ethylamino)ethyl]propanamide
CID 119505122
2-(3-acetylphenoxy)-N-(2-phenylpropyl)propanamide
CID 51141698
2-(4-methoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769296
(2S)-N-(3-acetylphenyl)-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 42563471
2-(3-fluorophenyl)-2-hydroxy-N-[3-(1,2,4-triazol-1-yl)propyl]acetamide
CID 91763037
2-(2-cyanophenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55881119
N-(3-imidazol-1-ylpropyl)-2-(3-methylphenoxy)propanamide
CID 21367526
2-(3-acetylphenoxy)-N-[(3-methoxy-4-pyridinyl)methyl]propanamide
CID 126812818
2-(3-acetylphenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 51235146
(2S)-2-(3-acetylphenoxy)-N-[(2-phenoxyphenyl)methyl]propanamide
CID 52784598

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide?
The IUPAC name of (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide (CID 95248784) is (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide.
What is the SMILES notation for (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide?
The canonical SMILES for (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide is CC(=O)c1cccc(O[C@H](C)C(=O)NCCCn2cncn2)c1.
What is the InChIKey of (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide?
The InChIKey is KOBKYHSPTQNACI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12(21)14-5-3-6-15(9-14)23-13(2)16(22)18-7-4-8-20-11-17-10-19-20/h3,5-6,9-11,13H,4,7-8H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide?
(2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide has a molecular weight of 316.36 g/mol, XLogP of 1.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetylphenoxy)-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide is sourced from PubChem (CID 95248784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).