N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide

C20H21N3O7 — CID 26416348

IUPACN-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide
SMILESCCCc1c(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])c(OC)c2c(c1OC)OCO2
InChIInChI=1S/C20H21N3O7/c1-4-7-12-14(17(28-3)19-18(16(12)27-2)29-11-30-19)10-21-22-20(24)13-8-5-6-9-15(13)23(25)26/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24)/b21-10-
InChIKeyLZNQNXVIZMDZPU-FBHDLOMBSA-N
MW415.40 g/mol
LogP3.06
Rot. Bonds8

About N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide

N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide (PubChem CID 26416348) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide
PubChem CID26416348
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC NameN-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide
SMILESCCCc1c(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])c(OC)c2c(c1OC)OCO2
InChIInChI=1S/C20H21N3O7/c1-4-7-12-14(17(28-3)19-18(16(12)27-2)29-11-30-19)10-21-22-20(24)13-8-5-6-9-15(13)23(25)26/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24)/b21-10-
InChIKeyLZNQNXVIZMDZPU-FBHDLOMBSA-N
XLogP3.06
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-nitro-N-[(E)-[4-[(E)-[(2-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]benzamide
CID 6870006
N-[(2-ethoxyphenyl)methylideneamino]-2-nitrobenzamide
CID 676026
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(E)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-oxopiperidine-3-carboxamide
CID 16766952
2-methoxy-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6042961
ethyl (5S)-5-[[4,7-dimethoxy-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 98081872
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-nitrobenzamide
CID 136899350
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-2-methyl-3-nitrobenzamide
CID 94847959
3,4,5-trimethoxy-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 6875972
3,4,5-trimethoxy-N-[(Z)-(2-nitrophenyl)methylideneamino]benzamide
CID 5435097
N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]-2-nitrobenzamide
CID 136670478

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide?
The IUPAC name of N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide (CID 26416348) is N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide.
What is the SMILES notation for N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide?
The canonical SMILES for N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide is CCCc1c(/C=N\NC(=O)c2ccccc2[N+](=O)[O-])c(OC)c2c(c1OC)OCO2.
What is the InChIKey of N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide?
The InChIKey is LZNQNXVIZMDZPU-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-4-7-12-14(17(28-3)19-18(16(12)27-2)29-11-30-19)10-21-22-20(24)13-8-5-6-9-15(13)23(25)26/h5-6,8-10H,4,7,11H2,1-3H3,(H,22,24)/b21-10-.
What are the key properties of N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide?
N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide has a molecular weight of 415.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4,7-dimethoxy-6-propyl-1,3-benzodioxol-5-yl)methylideneamino]-2-nitrobenzamide is sourced from PubChem (CID 26416348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).