N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride

C18H23Cl2N3O3 — CID 119619117

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
SMILESCCCN(C)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.Cl
InChIInChI=1S/C18H21N3O3.2ClH/c1-3-8-21(2)13-6-4-12(5-7-13)18(22)20-15-10-17-16(9-14(15)19)23-11-24-17;;/h4-7,9-10H,3,8,11,19H2,1-2H3,(H,20,22);2*1H
InChIKeyLDDMOPTUZZDYEN-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.94
Rot. Bonds5

About N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride (PubChem CID 119619117) has the molecular formula C18H23Cl2N3O3 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
PubChem CID119619117
Molecular FormulaC18H23Cl2N3O3
Molecular Weight400.31 g/mol
Exact Mass399.11
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
SMILESCCCN(C)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.Cl
InChIInChI=1S/C18H21N3O3.2ClH/c1-3-8-21(2)13-6-4-12(5-7-13)18(22)20-15-10-17-16(9-14(15)19)23-11-24-17;;/h4-7,9-10H,3,8,11,19H2,1-2H3,(H,20,22);2*1H
InChIKeyLDDMOPTUZZDYEN-UHFFFAOYSA-N
XLogP3.94
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.94
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)-4-[2-(diethylamino)ethoxy]benzamide
CID 119618898
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
CID 52822791
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide;hydrochloride
CID 119619071
N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119618244
N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 119618458
N-(6-amino-1,3-benzodioxol-5-yl)-4-(tert-butylsulfamoyl)benzamide
CID 119618127
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxybenzamide
CID 43548158
N-(6-amino-1,3-benzodioxol-5-yl)-N',N'-dipropylpentanediamide
CID 119619072
N-(6-amino-1,3-benzodioxol-5-yl)pyridine-3-carboxamide;dihydrochloride
CID 75415042
N-(6-amino-1,3-benzodioxol-5-yl)-2-propyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119619097

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride (CID 119619117) is N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride is CCCN(C)c1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1.Cl.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride?
The InChIKey is LDDMOPTUZZDYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.2ClH/c1-3-8-21(2)13-6-4-12(5-7-13)18(22)20-15-10-17-16(9-14(15)19)23-11-24-17;;/h4-7,9-10H,3,8,11,19H2,1-2H3,(H,20,22);2*1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride has a molecular weight of 400.31 g/mol, XLogP of 3.94, 5 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)-4-[methyl(propyl)amino]benzamide;dihydrochloride is sourced from PubChem (CID 119619117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).