N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

C17H25NO4 — CID 70720585

IUPACN-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)NCC2COCCO2)c1
InChIInChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)
InChIKeySCUCVDWVPSQLJY-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.54
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide (PubChem CID 70720585) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
PubChem CID70720585
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
SMILESCC(C)(O)CCc1cccc(C(=O)NCC2COCCO2)c1
InChIInChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)
InChIKeySCUCVDWVPSQLJY-UHFFFAOYSA-N
XLogP1.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide (CID 70720585) is N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide is CC(C)(O)CCc1cccc(C(=O)NCC2COCCO2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
The InChIKey is SCUCVDWVPSQLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide?
N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide has a molecular weight of 307.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide is sourced from PubChem (CID 70720585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).