3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide

C18H22N2O3 — CID 50950773

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C18H22N2O3/c1-18(2,23)10-9-13-6-5-7-14(12-13)16(21)20-15-8-3-4-11-19-17(15)22/h5-7,12,15,23H,3-4,8,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFJCDVAQUCCMGJM-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.21
Rot. Bonds2

About 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide

3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide (PubChem CID 50950773) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide
PubChem CID50950773
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)NC2CCCCNC2=O)c1
InChIInChI=1S/C18H22N2O3/c1-18(2,23)10-9-13-6-5-7-14(12-13)16(21)20-15-8-3-4-11-19-17(15)22/h5-7,12,15,23H,3-4,8,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyFJCDVAQUCCMGJM-UHFFFAOYSA-N
XLogP1.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
N-[(3R)-2-oxoazepan-3-yl]-1H-indole-6-carboxamide
CID 6713907
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
1-N-[(3S)-2-oxopiperidin-3-yl]-2-N-[(3R)-2-oxopiperidin-3-yl]benzene-1,2-dicarboxamide
CID 26791100
6-oxo-N-(2-oxoazepan-3-yl)-1H-pyridine-2-carboxamide
CID 107262114
2-[[(3S)-2-oxoazepan-3-yl]carbamoyl]benzoic acid
CID 6930768
3-(diethylsulfamoyl)-N-(2-oxopiperidin-3-yl)benzamide
CID 51128604
2-(aminomethyl)-N-(2-oxoazepan-3-yl)pyridine-4-carboxamide
CID 114325785
3-(1-methylsulfonylpiperidin-4-yl)oxy-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 42287476
(3R)-3-(4-fluorophenyl)-4-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperazin-2-one
CID 95121941
3-(azepan-1-ylmethyl)-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 124752306
3-(5-fluoro-2-methylphenyl)-N-[(3S)-2-oxopiperidin-3-yl]benzamide
CID 126429793

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide (CID 50950773) is 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide is CC(C)(O)C#Cc1cccc(C(=O)NC2CCCCNC2=O)c1.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide?
The InChIKey is FJCDVAQUCCMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2,23)10-9-13-6-5-7-14(12-13)16(21)20-15-8-3-4-11-19-17(15)22/h5-7,12,15,23H,3-4,8,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide?
3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-oxoazepan-3-yl)benzamide is sourced from PubChem (CID 50950773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).