N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C18H19N3O5 — CID 26819815

IUPACN-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C18H19N3O5/c1-20(2)13-5-3-12(4-6-13)11-19-18(22)14-9-16-17(26-8-7-25-16)10-15(14)21(23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyQSSNHXYJWULQBI-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.36
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 26819815) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID26819815
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1
InChIInChI=1S/C18H19N3O5/c1-20(2)13-5-3-12(4-6-13)11-19-18(22)14-9-16-17(26-8-7-25-16)10-15(14)21(23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22)
InChIKeyQSSNHXYJWULQBI-UHFFFAOYSA-N
XLogP2.36
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]methyl]phenyl]carbamate
CID 55846187
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
N-[[4-(4-fluorophenoxy)phenyl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 24641576
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31444049
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 26819815) is N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CN(C)c1ccc(CNC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is QSSNHXYJWULQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-20(2)13-5-3-12(4-6-13)11-19-18(22)14-9-16-17(26-8-7-25-16)10-15(14)21(23)24/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,22).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 357.37 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 26819815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).