N-(3,3-dimethylbutyl)-4-hexoxybenzamide

C19H31NO2 — CID 10979664

IUPACN-(3,3-dimethylbutyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-15-22-17-11-9-16(10-12-17)18(21)20-14-13-19(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,20,21)
InChIKeyJPQPUSQXWSSOFH-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.81
Rot. Bonds9

About N-(3,3-dimethylbutyl)-4-hexoxybenzamide

N-(3,3-dimethylbutyl)-4-hexoxybenzamide (PubChem CID 10979664) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-hexoxybenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4-hexoxybenzamide
PubChem CID10979664
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC NameN-(3,3-dimethylbutyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1
InChIInChI=1S/C19H31NO2/c1-5-6-7-8-15-22-17-11-9-16(10-12-17)18(21)20-14-13-19(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,20,21)
InChIKeyJPQPUSQXWSSOFH-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,3-dimethylbutyl)-4-hexoxybenzamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4-hexoxybenzamide (CID 10979664) is N-(3,3-dimethylbutyl)-4-hexoxybenzamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4-hexoxybenzamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4-hexoxybenzamide?
The InChIKey is JPQPUSQXWSSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-7-8-15-22-17-11-9-16(10-12-17)18(21)20-14-13-19(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,20,21).
What are the key properties of N-(3,3-dimethylbutyl)-4-hexoxybenzamide?
N-(3,3-dimethylbutyl)-4-hexoxybenzamide has a molecular weight of 305.46 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4-hexoxybenzamide is sourced from PubChem (CID 10979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).