N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride

C21H27Cl2N3O4 — CID 119618458

IUPACN-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)Nc3cc4c(cc3N)OCO4)cc2)CC(C)O1.Cl.Cl
InChIInChI=1S/C21H25N3O4.2ClH/c1-13-9-24(10-14(2)28-13)11-15-3-5-16(6-4-15)21(25)23-18-8-20-19(7-17(18)22)26-12-27-20;;/h3-8,13-14H,9-12,22H2,1-2H3,(H,23,25);2*1H
InChIKeyJMIYZBMYHAXNNR-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.70
Rot. Bonds4

About N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride

N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride (PubChem CID 119618458) has the molecular formula C21H27Cl2N3O4 and a molecular weight of 456.37 g/mol. Its IUPAC name is N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride.

Molecular Properties

Compound NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
PubChem CID119618458
Molecular FormulaC21H27Cl2N3O4
Molecular Weight456.37 g/mol
Exact Mass455.14
IUPAC NameN-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
SMILESCC1CN(Cc2ccc(C(=O)Nc3cc4c(cc3N)OCO4)cc2)CC(C)O1.Cl.Cl
InChIInChI=1S/C21H25N3O4.2ClH/c1-13-9-24(10-14(2)28-13)11-15-3-5-16(6-4-15)21(25)23-18-8-20-19(7-17(18)22)26-12-27-20;;/h3-8,13-14H,9-12,22H2,1-2H3,(H,23,25);2*1H
InChIKeyJMIYZBMYHAXNNR-UHFFFAOYSA-N
XLogP3.70
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzamide
CID 36666249
N-(5-amino-2-methylphenyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride
CID 120568831
N-(2,5-dibromophenyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55625307
N-(6-amino-3-pyridinyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 119515670
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 55635677
N-(6-amino-1,3-benzodioxol-5-yl)-4-[methyl(propyl)amino]benzamide;dihydrochloride
CID 119619117
N-[4-(cyclopropylcarbamoyl)phenyl]-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 46404639
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
N-(3-bromophenyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 55623885
N-(6-amino-1,3-benzodioxol-5-yl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119618244
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]benzamide
CID 46404460
3-amino-N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119852915

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride?
The IUPAC name of N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride (CID 119618458) is N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride.
What is the SMILES notation for N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride?
The canonical SMILES for N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride is CC1CN(Cc2ccc(C(=O)Nc3cc4c(cc3N)OCO4)cc2)CC(C)O1.Cl.Cl.
What is the InChIKey of N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride?
The InChIKey is JMIYZBMYHAXNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.2ClH/c1-13-9-24(10-14(2)28-13)11-15-3-5-16(6-4-15)21(25)23-18-8-20-19(7-17(18)22)26-12-27-20;;/h3-8,13-14H,9-12,22H2,1-2H3,(H,23,25);2*1H.
What are the key properties of N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride?
N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride has a molecular weight of 456.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1,3-benzodioxol-5-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide;dihydrochloride is sourced from PubChem (CID 119618458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).