N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide

C22H19N5O7 — CID 27877625

IUPACN-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
SMILESCOc1ccccc1NCC(=O)NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O7/c1-33-20-8-3-2-7-18(20)23-14-22(28)25-24-13-15-5-4-6-17(11-15)34-21-10-9-16(26(29)30)12-19(21)27(31)32/h2-13,23H,14H2,1H3,(H,25,28)
InChIKeyPNLZBIVJRUQAQF-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.87
Rot. Bonds10

About N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide

N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide (PubChem CID 27877625) has the molecular formula C22H19N5O7 and a molecular weight of 465.42 g/mol. Its IUPAC name is N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide.

Molecular Properties

Compound NameN-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
PubChem CID27877625
Molecular FormulaC22H19N5O7
Molecular Weight465.42 g/mol
Exact Mass465.13
IUPAC NameN-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
SMILESCOc1ccccc1NCC(=O)NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O7/c1-33-20-8-3-2-7-18(20)23-14-22(28)25-24-13-15-5-4-6-17(11-15)34-21-10-9-16(26(29)30)12-19(21)27(31)32/h2-13,23H,14H2,1H3,(H,25,28)
InChIKeyPNLZBIVJRUQAQF-UHFFFAOYSA-N
XLogP3.87
TPSA158.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[2-[(2Z)-2-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 6079817
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 6897427
N-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]-2-(2-methylanilino)acetamide
CID 5131261
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-(4-methylanilino)acetamide
CID 41285235
4-bromo-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]benzamide
CID 2250273
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126361155
2-(2,3-dimethylphenoxy)-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 5336629
2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126275948
2-(4-bromoanilino)-N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 126352231
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746
2-methoxy-N-[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6107015
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 4176565

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide?
The IUPAC name of N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide (CID 27877625) is N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide.
What is the SMILES notation for N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide?
The canonical SMILES for N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide is COc1ccccc1NCC(=O)NN=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide?
The InChIKey is PNLZBIVJRUQAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O7/c1-33-20-8-3-2-7-18(20)23-14-22(28)25-24-13-15-5-4-6-17(11-15)34-21-10-9-16(26(29)30)12-19(21)27(31)32/h2-13,23H,14H2,1H3,(H,25,28).
What are the key properties of N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide?
N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide has a molecular weight of 465.42 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide is sourced from PubChem (CID 27877625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).