N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide

C15H16IN3O3 — CID 91991416

IUPACN-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2ccc(N(C)C)o2)ccc1I
InChIInChI=1S/C15H16IN3O3/c1-19(2)14-7-5-11(22-14)9-17-18-15(20)10-4-6-12(16)13(8-10)21-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOTBVBVKGNPOXBB-UHFFFAOYSA-N
MW413.22 g/mol
LogP2.72
Rot. Bonds5

About N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide

N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide (PubChem CID 91991416) has the molecular formula C15H16IN3O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide
PubChem CID91991416
Molecular FormulaC15H16IN3O3
Molecular Weight413.22 g/mol
Exact Mass413.02
IUPAC NameN-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide
SMILESCOc1cc(C(=O)NN=Cc2ccc(N(C)C)o2)ccc1I
InChIInChI=1S/C15H16IN3O3/c1-19(2)14-7-5-11(22-14)9-17-18-15(20)10-4-6-12(16)13(8-10)21-3/h4-9H,1-3H3,(H,18,20)
InChIKeyOTBVBVKGNPOXBB-UHFFFAOYSA-N
XLogP2.72
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_furan_A(15)', '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

N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 126003956
3-acetamido-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]benzamide
CID 5427617
4-iodo-3-methoxy-N-[(3-methylthiophen-2-yl)methylideneamino]benzamide
CID 3431071
N-[(2,4-dichlorophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5160595
N-[(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3295001
3,4-dimethoxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391704
N-[(Z)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062731
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
4-[(Z)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7129870
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 5172323
N-[(4-ethoxynaphthalen-1-yl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 3616632
N-[(Z)-(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4-iodo-3-methoxybenzamide
CID 137062726

Frequently Asked Questions

What is the IUPAC name of N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide?
The IUPAC name of N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide (CID 91991416) is N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide.
What is the SMILES notation for N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide?
The canonical SMILES for N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide is COc1cc(C(=O)NN=Cc2ccc(N(C)C)o2)ccc1I.
What is the InChIKey of N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide?
The InChIKey is OTBVBVKGNPOXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O3/c1-19(2)14-7-5-11(22-14)9-17-18-15(20)10-4-6-12(16)13(8-10)21-3/h4-9H,1-3H3,(H,18,20).
What are the key properties of N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide?
N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide has a molecular weight of 413.22 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(dimethylamino)furan-2-yl]methylideneamino]-4-iodo-3-methoxybenzamide is sourced from PubChem (CID 91991416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).