N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide

C17H25NO3 — CID 42728024

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1ccc2c(c1)OCO2)CC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(9-17(2,3)4)7-16(19)18-10-13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12H,7,9-11H2,1-4H3,(H,18,19)
InChIKeyHBIWYHZQFFPDCI-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.49
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide

N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide (PubChem CID 42728024) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
PubChem CID42728024
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCc1ccc2c(c1)OCO2)CC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12(9-17(2,3)4)7-16(19)18-10-13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12H,7,9-11H2,1-4H3,(H,18,19)
InChIKeyHBIWYHZQFFPDCI-UHFFFAOYSA-N
XLogP3.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-3-cyanobutanamide
CID 82118419
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N'-(4-propan-2-ylphenyl)pentanediamide
CID 7323824
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374427
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708006
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide (CID 42728024) is N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide is CC(CC(=O)NCc1ccc2c(c1)OCO2)CC(C)(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide?
The InChIKey is HBIWYHZQFFPDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(9-17(2,3)4)7-16(19)18-10-13-5-6-14-15(8-13)21-11-20-14/h5-6,8,12H,7,9-11H2,1-4H3,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide has a molecular weight of 291.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42728024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).