2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid

C15H18IN3O5 — CID 126004617

IUPAC2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1I
InChIInChI=1S/C15H18IN3O5/c16-12-7-11(1-2-13(12)24-10-15(21)22)8-17-18-14(20)9-19-3-5-23-6-4-19/h1-2,7-8H,3-6,9-10H2,(H,18,20)(H,21,22)/b17-8+
InChIKeyPSSIXJLCDCFJAF-CAOOACKPSA-N
MW447.23 g/mol
LogP0.54
Rot. Bonds7

About 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126004617) has the molecular formula C15H18IN3O5 and a molecular weight of 447.23 g/mol. Its IUPAC name is 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126004617
Molecular FormulaC15H18IN3O5
Molecular Weight447.23 g/mol
Exact Mass447.03
IUPAC Name2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1I
InChIInChI=1S/C15H18IN3O5/c16-12-7-11(1-2-13(12)24-10-15(21)22)8-17-18-14(20)9-19-3-5-23-6-4-19/h1-2,7-8H,3-6,9-10H2,(H,18,20)(H,21,22)/b17-8+
InChIKeyPSSIXJLCDCFJAF-CAOOACKPSA-N
XLogP0.54
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
N-[(E)-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126001819
N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 135956316
N-[(Z)-(4-bromophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 5369240
N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 3696139
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124602142
4-[[2-ethoxy-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid;hydrochloride
CID 163329179
N-[(E)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533906
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 26368175
2-morpholin-4-yl-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3110493
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 124533896

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 126004617) is 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1I.
What is the InChIKey of 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is PSSIXJLCDCFJAF-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18IN3O5/c16-12-7-11(1-2-13(12)24-10-15(21)22)8-17-18-14(20)9-19-3-5-23-6-4-19/h1-2,7-8H,3-6,9-10H2,(H,18,20)(H,21,22)/b17-8+.
What are the key properties of 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 447.23 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-4-[(E)-[(2-morpholin-4-ylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126004617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).