N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide

C16H19NO3 — CID 81331233

IUPACN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(C)O2)c(C#CCO)c1
InChIInChI=1S/C16H19NO3/c1-11-5-7-14(13(10-11)4-3-9-18)17-16(19)15-8-6-12(2)20-15/h5,7,10,12,15,18H,6,8-9H2,1-2H3,(H,17,19)
InChIKeyPCMQBZVRHZZCPR-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.84
Rot. Bonds2

About N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide

N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide (PubChem CID 81331233) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
PubChem CID81331233
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(C)O2)c(C#CCO)c1
InChIInChI=1S/C16H19NO3/c1-11-5-7-14(13(10-11)4-3-9-18)17-16(19)15-8-6-12(2)20-15/h5,7,10,12,15,18H,6,8-9H2,1-2H3,(H,17,19)
InChIKeyPCMQBZVRHZZCPR-UHFFFAOYSA-N
XLogP1.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]cyclopropanecarboxamide
CID 60804593
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propanamide
CID 60803312
N-[2-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-2-carboxamide
CID 62214635
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
CID 60803475
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylbutanamide
CID 60804524
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylpiperidine-1-carboxamide
CID 79158595
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 82766659
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 82746849
N-[3-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81330161

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide (CID 81331233) is N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide is Cc1ccc(NC(=O)C2CCC(C)O2)c(C#CCO)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide?
The InChIKey is PCMQBZVRHZZCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-5-7-14(13(10-11)4-3-9-18)17-16(19)15-8-6-12(2)20-15/h5,7,10,12,15,18H,6,8-9H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide?
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 81331233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).