N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide

C18H27N3O4 — CID 119619072

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C18H27N3O4/c1-3-8-21(9-4-2)18(23)7-5-6-17(22)20-14-11-16-15(10-13(14)19)24-12-25-16/h10-11H,3-9,12,19H2,1-2H3,(H,20,22)
InChIKeyLAJROXYQWMWZIZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.75
Rot. Bonds9

About N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide

N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide (PubChem CID 119619072) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
PubChem CID119619072
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)Nc1cc2c(cc1N)OCO2
InChIInChI=1S/C18H27N3O4/c1-3-8-21(9-4-2)18(23)7-5-6-17(22)20-14-11-16-15(10-13(14)19)24-12-25-16/h10-11H,3-9,12,19H2,1-2H3,(H,20,22)
InChIKeyLAJROXYQWMWZIZ-UHFFFAOYSA-N
XLogP2.75
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-diethylpentanediamide;hydrochloride
CID 119618173
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butanamide
CID 119617986
N-(6-amino-1,3-benzodioxol-5-yl)-2-methoxyacetamide;hydrochloride
CID 119618394
N-[4-[(6-amino-1,3-benzodioxol-5-yl)amino]-4-oxobutyl]-2,2-dimethylpropanamide;hydrochloride
CID 119618559
N-(6-amino-1,3-benzodioxol-5-yl)-2-propylsulfanylacetamide
CID 119618391
N-(6-amino-1,3-benzodioxol-5-yl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 119618427
4-(4-acetylphenoxy)-N-(6-amino-1,3-benzodioxol-5-yl)butanamide
CID 119618095
N-(6-amino-1,3-benzodioxol-5-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119618979
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide (CID 119619072) is N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)Nc1cc2c(cc1N)OCO2.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide?
The InChIKey is LAJROXYQWMWZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-8-21(9-4-2)18(23)7-5-6-17(22)20-14-11-16-15(10-13(14)19)24-12-25-16/h10-11H,3-9,12,19H2,1-2H3,(H,20,22).
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide?
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide has a molecular weight of 349.43 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide is sourced from PubChem (CID 119619072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).