2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide

C19H18N6O8 — CID 136803489

IUPAC2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
SMILESCCC(C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O8/c1-2-13(18(28)22-20-9-11-3-5-16(26)14(7-11)24(30)31)19(29)23-21-10-12-4-6-17(27)15(8-12)25(32)33/h3-10,13,26-27H,2H2,1H3,(H,22,28)(H,23,29)/b20-9-,21-10-
InChIKeyZBNNZJFFEMFWTP-UPVMUGGESA-N
MW458.39 g/mol
LogP1.54
Rot. Bonds9

About 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide

2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide (PubChem CID 136803489) has the molecular formula C19H18N6O8 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound Name2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
PubChem CID136803489
Molecular FormulaC19H18N6O8
Molecular Weight458.39 g/mol
Exact Mass458.12
IUPAC Name2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
SMILESCCC(C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N6O8/c1-2-13(18(28)22-20-9-11-3-5-16(26)14(7-11)24(30)31)19(29)23-21-10-12-4-6-17(27)15(8-12)25(32)33/h3-10,13,26-27H,2H2,1H3,(H,22,28)(H,23,29)/b20-9-,21-10-
InChIKeyZBNNZJFFEMFWTP-UPVMUGGESA-N
XLogP1.54
TPSA209.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156037
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813962
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813963
4-ethyl-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135673739
N-(4-ethylphenyl)-N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]oxamide
CID 135813977
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 135577282
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 135813981
1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135731095
2-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137151796

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The IUPAC name of 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide (CID 136803489) is 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide.
What is the SMILES notation for 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The canonical SMILES for 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide is CCC(C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)N/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
The InChIKey is ZBNNZJFFEMFWTP-UPVMUGGESA-N. The full InChI is InChI=1S/C19H18N6O8/c1-2-13(18(28)22-20-9-11-3-5-16(26)14(7-11)24(30)31)19(29)23-21-10-12-4-6-17(27)15(8-12)25(32)33/h3-10,13,26-27H,2H2,1H3,(H,22,28)(H,23,29)/b20-9-,21-10-.
What are the key properties of 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide?
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide has a molecular weight of 458.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 136803489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).