N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide

C17H23NO3 — CID 18583933

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2COC3(CCCC3)O2)cc1C
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(9-13(12)2)16(19)18-10-15-11-20-17(21-15)7-3-4-8-17/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyZHBXRGPNFGVJQL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.72
Rot. Bonds3

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide (PubChem CID 18583933) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide
PubChem CID18583933
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC2COC3(CCCC3)O2)cc1C
InChIInChI=1S/C17H23NO3/c1-12-5-6-14(9-13(12)2)16(19)18-10-15-11-20-17(21-15)7-3-4-8-17/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyZHBXRGPNFGVJQL-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide (CID 18583933) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC2COC3(CCCC3)O2)cc1C.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide?
The InChIKey is ZHBXRGPNFGVJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-6-14(9-13(12)2)16(19)18-10-15-11-20-17(21-15)7-3-4-8-17/h5-6,9,15H,3-4,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 18583933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).