N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide

C18H16ClIN2O4 — CID 112821362

IUPACN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
SMILESO=C(CNC(=O)c1ccccc1I)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H16ClIN2O4/c19-13-7-11(8-15-17(13)26-6-5-25-15)9-21-16(23)10-22-18(24)12-3-1-2-4-14(12)20/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyGVMSQEVCDJRGOR-UHFFFAOYSA-N
MW486.69 g/mol
LogP2.76
Rot. Bonds5

About N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide

N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide (PubChem CID 112821362) has the molecular formula C18H16ClIN2O4 and a molecular weight of 486.69 g/mol. Its IUPAC name is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
PubChem CID112821362
Molecular FormulaC18H16ClIN2O4
Molecular Weight486.69 g/mol
Exact Mass485.98
IUPAC NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide
SMILESO=C(CNC(=O)c1ccccc1I)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H16ClIN2O4/c19-13-7-11(8-15-17(13)26-6-5-25-15)9-21-16(23)10-22-18(24)12-3-1-2-4-14(12)20/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyGVMSQEVCDJRGOR-UHFFFAOYSA-N
XLogP2.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]quinoline-4-carboxamide
CID 112821366
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 112822324
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31949082
4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
CID 78867408
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-nitrophenyl)acetamide
CID 31557122
N-[2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 55880013

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide?
The IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide (CID 112821362) is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide.
What is the SMILES notation for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide?
The canonical SMILES for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide is O=C(CNC(=O)c1ccccc1I)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide?
The InChIKey is GVMSQEVCDJRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN2O4/c19-13-7-11(8-15-17(13)26-6-5-25-15)9-21-16(23)10-22-18(24)12-3-1-2-4-14(12)20/h1-4,7-8H,5-6,9-10H2,(H,21,23)(H,22,24).
What are the key properties of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide?
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide has a molecular weight of 486.69 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxoethyl]-2-iodobenzamide is sourced from PubChem (CID 112821362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).