N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide

C14H19NO3 — CID 87020392

IUPACN-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
SMILESCC(C)CCN(C)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-10(2)7-8-15(3)14(16)11-5-4-6-12-13(11)18-9-17-12/h4-6,10H,7-9H2,1-3H3
InChIKeyVVIQUBBBUZYGQS-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds4

About N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide

N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide (PubChem CID 87020392) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
PubChem CID87020392
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide
SMILESCC(C)CCN(C)C(=O)c1cccc2c1OCO2
InChIInChI=1S/C14H19NO3/c1-10(2)7-8-15(3)14(16)11-5-4-6-12-13(11)18-9-17-12/h4-6,10H,7-9H2,1-3H3
InChIKeyVVIQUBBBUZYGQS-UHFFFAOYSA-N
XLogP2.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1,3-benzodioxole-4-carbonyl(methyl)amino]propanoic acid
CID 110834806
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55898097
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-1,3-benzodioxole-4-carboxamide
CID 55820520
3-bromo-2-chloro-N-methyl-N-(3-methylbutyl)benzamide
CID 103988541
N-methyl-2-(methylamino)-N-(3-methylbutyl)benzamide
CID 61377480
1,3-benzodioxole-4-carboxylate
CID 6946476
1,3-benzodioxol-4-yl-[(3S)-3-(3-methylbutoxy)pyrrolidin-1-yl]methanone
CID 95974654
2-(ethylamino)-N-methyl-N-(3-methylbutyl)benzamide
CID 62177256
N-(2-hydroxyethyl)-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614686
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1,3-benzodioxole-4-carboxamide
CID 55967091
2-amino-N-methyl-N-(3-methylbutyl)pyridine-3-carboxamide
CID 62185668

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide (CID 87020392) is N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide is CC(C)CCN(C)C(=O)c1cccc2c1OCO2.
What is the InChIKey of N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide?
The InChIKey is VVIQUBBBUZYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)7-8-15(3)14(16)11-5-4-6-12-13(11)18-9-17-12/h4-6,10H,7-9H2,1-3H3.
What are the key properties of N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide?
N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutyl)-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 87020392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).