N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide

C16H15N3O5 — CID 30267340

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O5/c1-17-13-4-3-11(19(21)22)7-12(13)16(20)18-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3,(H,18,20)
InChIKeyQTXCMCARXLSJFK-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.30
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide (PubChem CID 30267340) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
PubChem CID30267340
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O5/c1-17-13-4-3-11(19(21)22)7-12(13)16(20)18-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3,(H,18,20)
InChIKeyQTXCMCARXLSJFK-UHFFFAOYSA-N
XLogP2.30
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
CID 22467580
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 47787642
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55839436
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55549057
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide (CID 30267340) is N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide?
The InChIKey is QTXCMCARXLSJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-17-13-4-3-11(19(21)22)7-12(13)16(20)18-8-10-2-5-14-15(6-10)24-9-23-14/h2-7,17H,8-9H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide has a molecular weight of 329.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 30267340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).