N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide

C23H37NO3 — CID 2837672

IUPACN-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide
SMILESCc1ccc(C)c(NC(=O)CCCCCCCCCCC2COCCO2)c1
InChIInChI=1S/C23H37NO3/c1-19-13-14-20(2)22(17-19)24-23(25)12-10-8-6-4-3-5-7-9-11-21-18-26-15-16-27-21/h13-14,17,21H,3-12,15-16,18H2,1-2H3,(H,24,25)
InChIKeyOLKFJRYVAFTCJR-UHFFFAOYSA-N
MW375.55 g/mol
LogP5.56
Rot. Bonds12

About N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide

N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide (PubChem CID 2837672) has the molecular formula C23H37NO3 and a molecular weight of 375.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide
PubChem CID2837672
Molecular FormulaC23H37NO3
Molecular Weight375.55 g/mol
Exact Mass375.28
IUPAC NameN-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide
SMILESCc1ccc(C)c(NC(=O)CCCCCCCCCCC2COCCO2)c1
InChIInChI=1S/C23H37NO3/c1-19-13-14-20(2)22(17-19)24-23(25)12-10-8-6-4-3-5-7-9-11-21-18-26-15-16-27-21/h13-14,17,21H,3-12,15-16,18H2,1-2H3,(H,24,25)
InChIKeyOLKFJRYVAFTCJR-UHFFFAOYSA-N
XLogP5.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide (CID 2837672) is N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide is Cc1ccc(C)c(NC(=O)CCCCCCCCCCC2COCCO2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide?
The InChIKey is OLKFJRYVAFTCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3/c1-19-13-14-20(2)22(17-19)24-23(25)12-10-8-6-4-3-5-7-9-11-21-18-26-15-16-27-21/h13-14,17,21H,3-12,15-16,18H2,1-2H3,(H,24,25).
What are the key properties of N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide?
N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide has a molecular weight of 375.55 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide is sourced from PubChem (CID 2837672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).