N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

C20H18IN3O5 — CID 126377549

IUPACN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESC#CCOc1c(I)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18IN3O5/c1-3-9-29-20-16(21)10-14(11-18(20)28-4-2)13-22-23-19(25)12-15-7-5-6-8-17(15)24(26)27/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,23,25)/b22-13+
InChIKeyNZYFLGXQIKMKOM-LPYMAVHISA-N
MW507.28 g/mol
LogP3.30
Rot. Bonds9

About N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126377549) has the molecular formula C20H18IN3O5 and a molecular weight of 507.28 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID126377549
Molecular FormulaC20H18IN3O5
Molecular Weight507.28 g/mol
Exact Mass507.03
IUPAC NameN-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESC#CCOc1c(I)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OCC
InChIInChI=1S/C20H18IN3O5/c1-3-9-29-20-16(21)10-14(11-18(20)28-4-2)13-22-23-19(25)12-15-7-5-6-8-17(15)24(26)27/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,23,25)/b22-13+
InChIKeyNZYFLGXQIKMKOM-LPYMAVHISA-N
XLogP3.30
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475
N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378618
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126377549) is N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is C#CCOc1c(I)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is NZYFLGXQIKMKOM-LPYMAVHISA-N. The full InChI is InChI=1S/C20H18IN3O5/c1-3-9-29-20-16(21)10-14(11-18(20)28-4-2)13-22-23-19(25)12-15-7-5-6-8-17(15)24(26)27/h1,5-8,10-11,13H,4,9,12H2,2H3,(H,23,25)/b22-13+.
What are the key properties of N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 507.28 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126377549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).