3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide

C16H24N2O3 — CID 109022757

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3/c1-3-4-9-18(2)16(19)7-8-17-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3
InChIKeyQYOAYZGOESMQNB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.15
Rot. Bonds8

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide (PubChem CID 109022757) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
PubChem CID109022757
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide
SMILESCCCCN(C)C(=O)CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O3/c1-3-4-9-18(2)16(19)7-8-17-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3
InChIKeyQYOAYZGOESMQNB-UHFFFAOYSA-N
XLogP2.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
2-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]acetamide
CID 108995204
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide (CID 109022757) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide is CCCCN(C)C(=O)CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide?
The InChIKey is QYOAYZGOESMQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-4-9-18(2)16(19)7-8-17-11-13-5-6-14-15(10-13)21-12-20-14/h5-6,10,17H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide has a molecular weight of 292.38 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-butyl-N-methylpropanamide is sourced from PubChem (CID 109022757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).