N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide

C22H15Cl2I2N3O2 — CID 174944016

IUPACN-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1cc(CN)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl
InChIInChI=1S/C22H15Cl2I2N3O2/c23-13-3-1-11(2-4-13)17(10-28)15-5-12(9-27)20(8-18(15)24)29-22(31)16-6-14(25)7-19(26)21(16)30/h1-8,17,30H,9,27H2,(H,29,31)
InChIKeyVEEPDKZOLWASQZ-UHFFFAOYSA-N
MW678.09 g/mol
LogP6.27
Rot. Bonds5

About N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide

N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide (PubChem CID 174944016) has the molecular formula C22H15Cl2I2N3O2 and a molecular weight of 678.09 g/mol. Its IUPAC name is N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide
PubChem CID174944016
Molecular FormulaC22H15Cl2I2N3O2
Molecular Weight678.09 g/mol
Exact Mass676.86
IUPAC NameN-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1cc(CN)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl
InChIInChI=1S/C22H15Cl2I2N3O2/c23-13-3-1-11(2-4-13)17(10-28)15-5-12(9-27)20(8-18(15)24)29-22(31)16-6-14(25)7-19(26)21(16)30/h1-8,17,30H,9,27H2,(H,29,31)
InChIKeyVEEPDKZOLWASQZ-UHFFFAOYSA-N
XLogP6.27
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.09
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(2-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 126963491
N-[4-[2-amino-1-(4-chlorophenyl)-2-oxoethyl]-5-chloro-2-methylphenyl]-2-hydroxy-3,5-diiodobenzamide
CID 169433203
methyl 2-[2-chloro-4-[(2-hydroxy-3,5-diiodobenzoyl)amino]-5-methylphenyl]-2-(4-chlorophenyl)acetate
CID 169443507
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
3,4,5-trichloro-N-[2-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxybenzamide
CID 21483124
N-(5-chloro-2-fluorophenyl)-2-hydroxy-3,5-diiodobenzamide
CID 11998244
N-[5-chloro-4-[cyano-(4-methylphenyl)methyl]-2-methylphenyl]-4-fluoro-3-hydroxy-2-sulfanylbenzamide
CID 157249814
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide?
The IUPAC name of N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide (CID 174944016) is N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide.
What is the SMILES notation for N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide?
The canonical SMILES for N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide is N#CC(c1ccc(Cl)cc1)c1cc(CN)c(NC(=O)c2cc(I)cc(I)c2O)cc1Cl.
What is the InChIKey of N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide?
The InChIKey is VEEPDKZOLWASQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2I2N3O2/c23-13-3-1-11(2-4-13)17(10-28)15-5-12(9-27)20(8-18(15)24)29-22(31)16-6-14(25)7-19(26)21(16)30/h1-8,17,30H,9,27H2,(H,29,31).
What are the key properties of N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide?
N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide has a molecular weight of 678.09 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-5-chloro-4-[(4-chlorophenyl)-cyanomethyl]phenyl]-2-hydroxy-3,5-diiodobenzamide is sourced from PubChem (CID 174944016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).