N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide

C25H33NO4 — CID 42724442

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C25H33NO4/c1-18(14-25(2,3)4)12-24(27)26(15-19-6-9-21(28-5)10-7-19)16-20-8-11-22-23(13-20)30-17-29-22/h6-11,13,18H,12,14-17H2,1-5H3
InChIKeyIKFVLKSXDRUIPL-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.42
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide (PubChem CID 42724442) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
PubChem CID42724442
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC(C)CC(C)(C)C)cc1
InChIInChI=1S/C25H33NO4/c1-18(14-25(2,3)4)12-24(27)26(15-19-6-9-21(28-5)10-7-19)16-20-8-11-22-23(13-20)30-17-29-22/h6-11,13,18H,12,14-17H2,1-5H3
InChIKeyIKFVLKSXDRUIPL-UHFFFAOYSA-N
XLogP5.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-(1,3-benzodioxol-5-ylmethyl)-3,5,5-trimethylhexanamide
CID 42728024
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-dimethylpropyl)-4-methoxyaniline
CID 154621335
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(4-methoxyphenyl)urea
CID 1061580
N-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 5260694
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113163228
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide (CID 42724442) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide is COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC(C)CC(C)(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide?
The InChIKey is IKFVLKSXDRUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-18(14-25(2,3)4)12-24(27)26(15-19-6-9-21(28-5)10-7-19)16-20-8-11-22-23(13-20)30-17-29-22/h6-11,13,18H,12,14-17H2,1-5H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide has a molecular weight of 411.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42724442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).