[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone

C18H23NO2 — CID 65311058

IUPAC[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C18H23NO2/c1-14-5-3-10-19(11-9-14)18(21)17-13-16(6-4-12-20)8-7-15(17)2/h7-8,13-14,20H,3,5,9-12H2,1-2H3
InChIKeyCQNYMVGDHVGXTP-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.60
Rot. Bonds1

About [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone (PubChem CID 65311058) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
PubChem CID65311058
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCCC(C)CC1
InChIInChI=1S/C18H23NO2/c1-14-5-3-10-19(11-9-14)18(21)17-13-16(6-4-12-20)8-7-15(17)2/h7-8,13-14,20H,3,5,9-12H2,1-2H3
InChIKeyCQNYMVGDHVGXTP-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.60
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-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65310706
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
[5-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(4-methylazepan-1-yl)methanone
CID 63627770
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042

Frequently Asked Questions

What is the IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone?
The IUPAC name of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone (CID 65311058) is [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone?
The canonical SMILES for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone is Cc1ccc(C#CCO)cc1C(=O)N1CCCC(C)CC1.
What is the InChIKey of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone?
The InChIKey is CQNYMVGDHVGXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14-5-3-10-19(11-9-14)18(21)17-13-16(6-4-12-20)8-7-15(17)2/h7-8,13-14,20H,3,5,9-12H2,1-2H3.
What are the key properties of [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone?
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 65311058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).