4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide

C17H17N3O5 — CID 134051274

IUPAC4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-2-19(9-11-3-6-15-16(7-11)25-10-24-15)13-5-4-12(17(18)21)8-14(13)20(22)23/h3-8H,2,9-10H2,1H3,(H2,18,21)
InChIKeyVCSNLYIWLIBADD-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.45
Rot. Bonds6

About 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide

4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide (PubChem CID 134051274) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
PubChem CID134051274
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-2-19(9-11-3-6-15-16(7-11)25-10-24-15)13-5-4-12(17(18)21)8-14(13)20(22)23/h3-8H,2,9-10H2,1H3,(H2,18,21)
InChIKeyVCSNLYIWLIBADD-UHFFFAOYSA-N
XLogP2.45
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
CID 24632860
4-[(3,4-difluorophenyl)methyl-methylamino]-3-nitrobenzamide
CID 39985138
4-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)carbamoyl]phenoxy]benzamide
CID 56545443
4-ethyl-3-nitrobenzamide
CID 57169483
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
1,3-benzodioxol-5-ylmethyl 4-(methylamino)-3-nitrobenzoate
CID 7257393
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26908207
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxy-3-nitrobenzamide
CID 9391669
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide (CID 134051274) is 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide is CCN(Cc1ccc2c(c1)OCO2)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide?
The InChIKey is VCSNLYIWLIBADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-2-19(9-11-3-6-15-16(7-11)25-10-24-15)13-5-4-12(17(18)21)8-14(13)20(22)23/h3-8H,2,9-10H2,1H3,(H2,18,21).
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide?
4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide has a molecular weight of 343.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 134051274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).