4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide

C18H19NO4 — CID 118778970

IUPAC4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
SMILESCN(CCCO)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4/c1-19(9-2-10-20)18(21)14-5-3-13(4-6-14)15-7-8-16-17(11-15)23-12-22-16/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyUJSMETBESLDXAT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.54
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide

4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide (PubChem CID 118778970) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
PubChem CID118778970
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide
SMILESCN(CCCO)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H19NO4/c1-19(9-2-10-20)18(21)14-5-3-13(4-6-14)15-7-8-16-17(11-15)23-12-22-16/h3-8,11,20H,2,9-10,12H2,1H3
InChIKeyUJSMETBESLDXAT-UHFFFAOYSA-N
XLogP2.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
4-(1,3-benzodioxol-5-yl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylbenzamide
CID 119075095
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2H-tetrazol-5-yl)benzamide
CID 17458460
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
N-(1,3-benzodioxol-5-ylmethyl)-4-(methoxymethyl)-N-methylbenzamide
CID 30510128
2-(1,3-benzodioxol-5-ylamino)-N-butyl-N-methylpyrimidine-5-carboxamide
CID 109263949

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide (CID 118778970) is 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide is CN(CCCO)C(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide?
The InChIKey is UJSMETBESLDXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(9-2-10-20)18(21)14-5-3-13(4-6-14)15-7-8-16-17(11-15)23-12-22-16/h3-8,11,20H,2,9-10,12H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide?
4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide has a molecular weight of 313.35 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-N-methylbenzamide is sourced from PubChem (CID 118778970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).