2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide

C20H22IN3O3 — CID 55510358

IUPAC2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H22IN3O3/c1-13(2)19(26)24-15-9-7-14(8-10-15)11-22-18(25)12-23-20(27)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyWUCSMFVMHVMUOX-UHFFFAOYSA-N
MW479.32 g/mol
LogP2.93
Rot. Bonds7

About 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide

2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide (PubChem CID 55510358) has the molecular formula C20H22IN3O3 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
PubChem CID55510358
Molecular FormulaC20H22IN3O3
Molecular Weight479.32 g/mol
Exact Mass479.07
IUPAC Name2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)c2ccccc2I)cc1
InChIInChI=1S/C20H22IN3O3/c1-13(2)19(26)24-15-9-7-14(8-10-15)11-22-18(25)12-23-20(27)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyWUCSMFVMHVMUOX-UHFFFAOYSA-N
XLogP2.93
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.32
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(butanoylamino)phenyl]methylamino]-2-oxoethyl]-2-iodobenzamide
CID 60515711
2-iodo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 2688094
2-iodo-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 27742948
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
N-[[4-(2-methylpropanoylamino)phenyl]methyl]-1H-indazole-3-carboxamide
CID 51332998
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
N-[2-(4-anilinoanilino)-2-oxoethyl]-2-iodobenzamide
CID 29265811
2-iodo-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108933632
2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
CID 78915789
N-[2-[(3-hydroxy-4-methoxyphenyl)methylamino]-2-oxoethyl]-2-iodobenzamide
CID 52693589
3-iodo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 18204122
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The IUPAC name of 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide (CID 55510358) is 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide is CC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)c2ccccc2I)cc1.
What is the InChIKey of 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
The InChIKey is WUCSMFVMHVMUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O3/c1-13(2)19(26)24-15-9-7-14(8-10-15)11-22-18(25)12-23-20(27)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide?
2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide has a molecular weight of 479.32 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 55510358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).