[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C16H20N2O2 — CID 60815752

IUPAC[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H20N2O2/c1-17-8-4-9-18(11-10-17)16(20)15-7-2-5-14(13-15)6-3-12-19/h2,5,7,13,19H,4,8-12H2,1H3
InChIKeyWIZWAZCTJJXIBU-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.81
Rot. Bonds1

About [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 60815752) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID60815752
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccc(C#CCO)c2)CC1
InChIInChI=1S/C16H20N2O2/c1-17-8-4-9-18(11-10-17)16(20)15-7-2-5-14(13-15)6-3-12-19/h2,5,7,13,19H,4,8-12H2,1H3
InChIKeyWIZWAZCTJJXIBU-UHFFFAOYSA-N
XLogP0.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
(3-ethynylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 71239652
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394278
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
methyl 3-(4-methyl-1,4-diazepane-1-carbonyl)benzoate
CID 78884953
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
azepan-1-yl-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 115999799
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
[3-(5-chloro-2-methoxyphenyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118774871
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963979
[3-(3-aminoprop-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62966780

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 60815752) is [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cccc(C#CCO)c2)CC1.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is WIZWAZCTJJXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-17-8-4-9-18(11-10-17)16(20)15-7-2-5-14(13-15)6-3-12-19/h2,5,7,13,19H,4,8-12H2,1H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 272.35 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 60815752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).