N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

C20H21IN4O5 — CID 126001819

IUPACN-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C20H21IN4O5/c21-18-11-16(12-22-23-20(26)13-24-7-9-29-10-8-24)3-6-19(18)30-14-15-1-4-17(5-2-15)25(27)28/h1-6,11-12H,7-10,13-14H2,(H,23,26)/b22-12+
InChIKeyLBFBKKOAYKDGSS-WSDLNYQXSA-N
MW524.32 g/mol
LogP2.56
Rot. Bonds8

About N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 126001819) has the molecular formula C20H21IN4O5 and a molecular weight of 524.32 g/mol. Its IUPAC name is N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
PubChem CID126001819
Molecular FormulaC20H21IN4O5
Molecular Weight524.32 g/mol
Exact Mass524.06
IUPAC NameN-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1
InChIInChI=1S/C20H21IN4O5/c21-18-11-16(12-22-23-20(26)13-24-7-9-29-10-8-24)3-6-19(18)30-14-15-1-4-17(5-2-15)25(27)28/h1-6,11-12H,7-10,13-14H2,(H,23,26)/b22-12+
InChIKeyLBFBKKOAYKDGSS-WSDLNYQXSA-N
XLogP2.56
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-(4-ethoxy-3-iodophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 126007524
2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126004617
N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533859
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064455
N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533906
4-[[2-ethoxy-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid;hydrochloride
CID 163329179
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064453
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533896
5-ethoxy-N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193252
N-[(E)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533854
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 26368175

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 126001819) is N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1.
What is the InChIKey of N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?
The InChIKey is LBFBKKOAYKDGSS-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H21IN4O5/c21-18-11-16(12-22-23-20(26)13-24-7-9-29-10-8-24)3-6-19(18)30-14-15-1-4-17(5-2-15)25(27)28/h1-6,11-12H,7-10,13-14H2,(H,23,26)/b22-12+.
What are the key properties of N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?
N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 524.32 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 126001819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).