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

C21H23N3O6 — CID 31444049

IUPACN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C21H23N3O6/c25-21(17-11-19-20(30-10-9-29-19)12-18(17)24(26)27)22-13-15-3-1-2-4-16(15)14-23-5-7-28-8-6-23/h1-4,11-12H,5-10,13-14H2,(H,22,25)
InChIKeyCSQGLUFULVBSDH-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.13
Rot. Bonds6

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

N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 31444049) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID31444049
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC NameN-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NCc1ccccc1CN1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C21H23N3O6/c25-21(17-11-19-20(30-10-9-29-19)12-18(17)24(26)27)22-13-15-3-1-2-4-16(15)14-23-5-7-28-8-6-23/h1-4,11-12H,5-10,13-14H2,(H,22,25)
InChIKeyCSQGLUFULVBSDH-UHFFFAOYSA-N
XLogP2.13
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxyphenyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344806
4-amino-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 78810384
2-methoxy-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 9481549
2-(dimethylamino)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-5-nitrobenzamide
CID 31787443
N-[[4-(dimethylamino)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 26819815
N-(1H-benzimidazol-2-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18105129
2-bromo-5-fluoro-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 9481641
N-(2-morpholin-4-ylphenyl)-6-nitro-1,3-benzodioxole-5-carboxamide
CID 39952080
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 138993303
N-(2-benzylphenyl)-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344760
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-phenylbenzamide
CID 31961123

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 31444049) is N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NCc1ccccc1CN1CCOCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is CSQGLUFULVBSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c25-21(17-11-19-20(30-10-9-29-19)12-18(17)24(26)27)22-13-15-3-1-2-4-16(15)14-23-5-7-28-8-6-23/h1-4,11-12H,5-10,13-14H2,(H,22,25).
What are the key properties of N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 31444049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).