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

C17H21NO2 — CID 115999799

IUPACazepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H21NO2/c1-14-11-15(7-6-10-19)13-16(12-14)17(20)18-8-4-2-3-5-9-18/h11-13,19H,2-5,8-10H2,1H3
InChIKeyWUFNJKWMQJNMNY-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.36
Rot. Bonds1

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

azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (PubChem CID 115999799) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
PubChem CID115999799
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameazepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
SMILESCc1cc(C#CCO)cc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C17H21NO2/c1-14-11-15(7-6-10-19)13-16(12-14)17(20)18-8-4-2-3-5-9-18/h11-13,19H,2-5,8-10H2,1H3
InChIKeyWUFNJKWMQJNMNY-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

[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[4-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999970
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
(3-ethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999932
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 102787050
(3,5-dimethylphenyl)-pyrrolidin-1-ylmethanone;ethane;methoxymethane
CID 142986703
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[4-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,4-diazepan-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 139599021
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone (CID 115999799) is azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is Cc1cc(C#CCO)cc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
The InChIKey is WUFNJKWMQJNMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-11-15(7-6-10-19)13-16(12-14)17(20)18-8-4-2-3-5-9-18/h11-13,19H,2-5,8-10H2,1H3.
What are the key properties of azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone?
azepan-1-yl-[3-(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-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone is sourced from PubChem (CID 115999799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).