2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide

C20H25N3O6 — CID 4137955

IUPAC2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
SMILESO=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1
InChIInChI=1S/C20H25N3O6/c24-19(21-12-16-6-2-8-28-16)18(20(25)22-13-17-7-3-9-29-17)11-14-4-1-5-15(10-14)23(26)27/h1,4-5,10-11,16-17H,2-3,6-9,12-13H2,(H,21,24)(H,22,25)
InChIKeyCVIFNYRJFKKFCG-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.57
Rot. Bonds8

About 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide

2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide (PubChem CID 4137955) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
PubChem CID4137955
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
SMILESO=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1
InChIInChI=1S/C20H25N3O6/c24-19(21-12-16-6-2-8-28-16)18(20(25)22-13-17-7-3-9-29-17)11-14-4-1-5-15(10-14)23(26)27/h1,4-5,10-11,16-17H,2-3,6-9,12-13H2,(H,21,24)(H,22,25)
InChIKeyCVIFNYRJFKKFCG-UHFFFAOYSA-N
XLogP1.57
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

3-(4-nitrophenyl)-N-(tetrahydro-2-furanylmethyl)acrylamide
CID 5350457
2-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 2874977
4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 2842787
(2E)-3-(2-nitrophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5737754
N-((E)-2-(3-nitrophenyl)-1-{[(tetrahydro-2-furanylmethyl)amino]carbonyl}ethenyl)benzamide
CID 5755127
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 5841017
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 5968932
3-(3-Nitro-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acrylamide
CID 5710599
(2E)-2-cyano-3-(3-nitrophenyl)-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
CID 5760257
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6174100
2-nitro-N-(tetrahydrofuran-2-ylmethyl)benzamide
CID 2843054
3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 510160

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The IUPAC name of 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide (CID 4137955) is 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide.
What is the SMILES notation for 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The canonical SMILES for 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide is O=C(NCC1CCCO1)C(=Cc1cccc([N+](=O)[O-])c1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
The InChIKey is CVIFNYRJFKKFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c24-19(21-12-16-6-2-8-28-16)18(20(25)22-13-17-7-3-9-29-17)11-14-4-1-5-15(10-14)23(26)27/h1,4-5,10-11,16-17H,2-3,6-9,12-13H2,(H,21,24)(H,22,25).
What are the key properties of 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide?
2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide has a molecular weight of 403.44 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide is sourced from PubChem (CID 4137955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).