azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

C17H21NO2 — CID 81111561

IUPACazepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1ccc(C#CCO)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H21NO2/c1-14-8-9-15(7-6-12-19)16(13-14)17(20)18-10-4-2-3-5-11-18/h8-9,13,19H,2-5,10-12H2,1H3
InChIKeyXOOHQQJECFAGHY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.36
Rot. Bonds1

About azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone

azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (PubChem CID 81111561) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
PubChem CID81111561
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameazepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1ccc(C#CCO)c(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H21NO2/c1-14-8-9-15(7-6-12-19)16(13-14)17(20)18-10-4-2-3-5-11-18/h8-9,13,19H,2-5,10-12H2,1H3
InChIKeyXOOHQQJECFAGHY-UHFFFAOYSA-N
XLogP2.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azepan-1-yl-[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816592
[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-(1,4-oxazepan-4-yl)methanone
CID 81111694
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81111831
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787030
[5-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]-piperidin-1-ylmethanone
CID 60816895
[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-pyrrolidin-1-ylmethanone
CID 54921940
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 54922121
[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 81111985
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-(3-ethylpentan-3-yl)-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81111472
methyl 2-[[2-(3-hydroxyprop-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 81112947

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (CID 81111561) is azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is Cc1ccc(C#CCO)c(C(=O)N2CCCCCC2)c1.
What is the InChIKey of azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is XOOHQQJECFAGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-8-9-15(7-6-12-19)16(13-14)17(20)18-10-4-2-3-5-11-18/h8-9,13,19H,2-5,10-12H2,1H3.
What are the key properties of azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone has a molecular weight of 271.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is sourced from PubChem (CID 81111561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).