3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide

C16H21NO2 — CID 140731481

IUPAC3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide
SMILESCCC(O)(C#Cc1cccc(CCC(N)=O)c1)CC
InChIInChI=1S/C16H21NO2/c1-3-16(19,4-2)11-10-14-7-5-6-13(12-14)8-9-15(17)18/h5-7,12,19H,3-4,8-9H2,1-2H3,(H2,17,18)
InChIKeySIXCMGDESJEREQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.01
Rot. Bonds5

About 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide

3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide (PubChem CID 140731481) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide
PubChem CID140731481
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide
SMILESCCC(O)(C#Cc1cccc(CCC(N)=O)c1)CC
InChIInChI=1S/C16H21NO2/c1-3-16(19,4-2)11-10-14-7-5-6-13(12-14)8-9-15(17)18/h5-7,12,19H,3-4,8-9H2,1-2H3,(H2,17,18)
InChIKeySIXCMGDESJEREQ-UHFFFAOYSA-N
XLogP2.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2,2,2-trifluoro-N-[3-[3-[3-hydroxy-5-methyl-3-(2-methylpropyl)hex-1-ynyl]phenyl]propyl]acetamide
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methyl 3-(3-propylphenyl)prop-2-ynoate
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3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
carbanide;3-phenylpropanamide;yttrium
CID 160557542
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
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ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide?
The IUPAC name of 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide (CID 140731481) is 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide?
The canonical SMILES for 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide is CCC(O)(C#Cc1cccc(CCC(N)=O)c1)CC.
What is the InChIKey of 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide?
The InChIKey is SIXCMGDESJEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-16(19,4-2)11-10-14-7-5-6-13(12-14)8-9-15(17)18/h5-7,12,19H,3-4,8-9H2,1-2H3,(H2,17,18).
What are the key properties of 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide?
3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide has a molecular weight of 259.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-3-hydroxypent-1-ynyl)phenyl]propanamide is sourced from PubChem (CID 140731481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).