2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide

C18H18IN3O5 — CID 46738470

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2ccc3c(c2)OCO3)cc(I)c1OC
InChIInChI=1S/C18H18IN3O5/c1-24-16-6-11(5-13(19)18(16)25-2)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20H,9-10H2,1-2H3,(H,22,23)/b21-8+
InChIKeyWGKVSEMATFALLT-ODCIPOBUSA-N
MW483.26 g/mol
LogP2.60
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 46738470) has the molecular formula C18H18IN3O5 and a molecular weight of 483.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID46738470
Molecular FormulaC18H18IN3O5
Molecular Weight483.26 g/mol
Exact Mass483.03
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CNc2ccc3c(c2)OCO3)cc(I)c1OC
InChIInChI=1S/C18H18IN3O5/c1-24-16-6-11(5-13(19)18(16)25-2)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20H,9-10H2,1-2H3,(H,22,23)/b21-8+
InChIKeyWGKVSEMATFALLT-ODCIPOBUSA-N
XLogP2.60
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 4232210
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135592419
2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 1271423
2-(4-bromoanilino)-N-[(Z)-(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]acetamide
CID 126368878
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
CID 126152150
2-(4-chloroanilino)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126367601
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137168007
2-(1,3-benzodioxol-5-ylamino)-N-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4076916
2-(4-bromoanilino)-N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126362656
2-(4-fluoroanilino)-N-[(Z)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137180677
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide (CID 46738470) is 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CNc2ccc3c(c2)OCO3)cc(I)c1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is WGKVSEMATFALLT-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H18IN3O5/c1-24-16-6-11(5-13(19)18(16)25-2)8-21-22-17(23)9-20-12-3-4-14-15(7-12)27-10-26-14/h3-8,20H,9-10H2,1-2H3,(H,22,23)/b21-8+.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 483.26 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 46738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).