(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H21NO3 — CID 107407252

IUPAC(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2ccccc2C#CCO)CC1
InChIInChI=1S/C17H21NO3/c1-17(21)9-5-11-18(12-10-17)16(20)15-8-3-2-6-14(15)7-4-13-19/h2-3,6,8,19,21H,5,9-13H2,1H3
InChIKeyLRLRCPFDPNMICI-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.41
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone

(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 107407252) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID107407252
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2ccccc2C#CCO)CC1
InChIInChI=1S/C17H21NO3/c1-17(21)9-5-11-18(12-10-17)16(20)15-8-3-2-6-14(15)7-4-13-19/h2-3,6,8,19,21H,5,9-13H2,1H3
InChIKeyLRLRCPFDPNMICI-UHFFFAOYSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.41
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

(4-ethyl-4-methylpiperidin-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 63161864
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
[3-(3-aminoprop-1-ynyl)-2-pyridinyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107524952
(4-hydroxy-4-methylazepan-1-yl)-(2-methoxyphenyl)methanone
CID 107406615
1,3-dihydroisoindol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62230372
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(3,3-dimethylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]methanone
CID 107522862
[3-(4-hydroxybut-1-ynyl)-2-pyridinyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107523279
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 115561106
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107523372
piperidin-1-yl-[2-(2-trimethylsilylethynyl)phenyl]methanone
CID 101009068
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 107407252) is (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is CC1(O)CCCN(C(=O)c2ccccc2C#CCO)CC1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is LRLRCPFDPNMICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(21)9-5-11-18(12-10-17)16(20)15-8-3-2-6-14(15)7-4-13-19/h2-3,6,8,19,21H,5,9-13H2,1H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone?
(4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-[2-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 107407252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).