3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide

C19H21N3O6 — CID 4306975

IUPAC3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide
SMILESCCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H21N3O6/c1-5-15(14-9-10-16(26-2)18(28-4)17(14)27-3)20-21-19(23)12-7-6-8-13(11-12)22(24)25/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyBRMUTALBIWWWQK-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.16
Rot. Bonds8

About 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide

3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide (PubChem CID 4306975) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide
PubChem CID4306975
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide
SMILESCCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C19H21N3O6/c1-5-15(14-9-10-16(26-2)18(28-4)17(14)27-3)20-21-19(23)12-7-6-8-13(11-12)22(24)25/h6-11H,5H2,1-4H3,(H,21,23)
InChIKeyBRMUTALBIWWWQK-UHFFFAOYSA-N
XLogP3.16
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-(3-nitrophenyl)propylideneamino]carbamate
CID 91942410
2-methoxy-5-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 4552402
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
N-[(Z)-1-(3-nitrophenyl)butylideneamino]benzamide
CID 9058741
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-nitrobenzamide
CID 135615299
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506784
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3983517
N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 9334106
N-[(Z)-1-cyclopropylethylideneamino]-3-nitrobenzamide
CID 5396770
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide?
The IUPAC name of 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide (CID 4306975) is 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide.
What is the SMILES notation for 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide?
The canonical SMILES for 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide is CCC(=NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide?
The InChIKey is BRMUTALBIWWWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-5-15(14-9-10-16(26-2)18(28-4)17(14)27-3)20-21-19(23)12-7-6-8-13(11-12)22(24)25/h6-11H,5H2,1-4H3,(H,21,23).
What are the key properties of 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide?
3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide has a molecular weight of 387.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(2,3,4-trimethoxyphenyl)propylideneamino]benzamide is sourced from PubChem (CID 4306975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).