2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C20H21N3O6 — CID 126056237

IUPAC2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OCCO1
InChIInChI=1S/C20H21N3O6/c1-20(28-9-10-29-20)12-19(24)22-21-13-16-3-2-4-18(11-16)27-14-15-5-7-17(8-6-15)23(25)26/h2-8,11,13H,9-10,12,14H2,1H3,(H,22,24)/b21-13-
InChIKeyXTCWQHWTBHNDKI-BKUYFWCQSA-N
MW399.40 g/mol
LogP2.78
Rot. Bonds8

About 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126056237) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID126056237
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESCC1(CC(=O)N/N=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OCCO1
InChIInChI=1S/C20H21N3O6/c1-20(28-9-10-29-20)12-19(24)22-21-13-16-3-2-4-18(11-16)27-14-15-5-7-17(8-6-15)23(25)26/h2-8,11,13H,9-10,12,14H2,1H3,(H,22,24)/b21-13-
InChIKeyXTCWQHWTBHNDKI-BKUYFWCQSA-N
XLogP2.78
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.78
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

2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21370425
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
N-[(Z)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 126050102
N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397217
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5403100
5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]furan-2-carboxamide
CID 126410595
N-[[3-[2-(4-nitrophenoxy)ethoxy]phenyl]methylideneamino]acetamide
CID 3720549
3-ethoxy-N-[(E)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126326150
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 6029635
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126056237) is 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is CC1(CC(=O)N/N=C\c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)OCCO1.
What is the InChIKey of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is XTCWQHWTBHNDKI-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-20(28-9-10-29-20)12-19(24)22-21-13-16-3-2-4-18(11-16)27-14-15-5-7-17(8-6-15)23(25)26/h2-8,11,13H,9-10,12,14H2,1H3,(H,22,24)/b21-13-.
What are the key properties of 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 399.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126056237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).