N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C23H19IN2O5 — CID 6873437

IUPACN-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(I)cc1
InChIInChI=1S/C23H19IN2O5/c1-28-20-8-2-15(10-17(20)13-29-19-6-4-18(24)5-7-19)12-25-26-23(27)16-3-9-21-22(11-16)31-14-30-21/h2-12H,13-14H2,1H3,(H,26,27)/b25-12+
InChIKeyUXGMJVFCYYNKHL-BRJLIKDPSA-N
MW530.32 g/mol
LogP4.37
Rot. Bonds7

About N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6873437) has the molecular formula C23H19IN2O5 and a molecular weight of 530.32 g/mol. Its IUPAC name is N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6873437
Molecular FormulaC23H19IN2O5
Molecular Weight530.32 g/mol
Exact Mass530.03
IUPAC NameN-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(I)cc1
InChIInChI=1S/C23H19IN2O5/c1-28-20-8-2-15(10-17(20)13-29-19-6-4-18(24)5-7-19)12-25-26-23(27)16-3-9-21-22(11-16)31-14-30-21/h2-12H,13-14H2,1H3,(H,26,27)/b25-12+
InChIKeyUXGMJVFCYYNKHL-BRJLIKDPSA-N
XLogP4.37
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.32
LogP ≤ 54.37
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[3-(diethylaminomethyl)-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6127807
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
N-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4051654
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 6164401
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
N-[(Z)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9214732
[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]methylidenehydrazine
CID 168529757
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6873437) is N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(I)cc1.
What is the InChIKey of N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UXGMJVFCYYNKHL-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H19IN2O5/c1-28-20-8-2-15(10-17(20)13-29-19-6-4-18(24)5-7-19)12-25-26-23(27)16-3-9-21-22(11-16)31-14-30-21/h2-12H,13-14H2,1H3,(H,26,27)/b25-12+.
What are the key properties of N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 530.32 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6873437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).