N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid

C23H21I2NO5 — CID 161242879

IUPACN-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid
SMILESCOc1cc(I)cc(C(=O)NCc2ccccc2)c1.COc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C15H14INO2.C8H7IO3/c1-19-14-8-12(7-13(16)9-14)15(18)17-10-11-5-3-2-4-6-11;1-12-7-3-5(8(10)11)2-6(9)4-7/h2-9H,10H2,1H3,(H,17,18);2-4H,1H3,(H,10,11)
InChIKeyVAGAGKJYJCUPPC-UHFFFAOYSA-N
MW645.23 g/mol
LogP5.23
Rot. Bonds6

About N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid

N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid (PubChem CID 161242879) has the molecular formula C23H21I2NO5 and a molecular weight of 645.23 g/mol. Its IUPAC name is N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid.

Molecular Properties

Compound NameN-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid
PubChem CID161242879
Molecular FormulaC23H21I2NO5
Molecular Weight645.23 g/mol
Exact Mass644.95
IUPAC NameN-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid
SMILESCOc1cc(I)cc(C(=O)NCc2ccccc2)c1.COc1cc(I)cc(C(=O)O)c1
InChIInChI=1S/C15H14INO2.C8H7IO3/c1-19-14-8-12(7-13(16)9-14)15(18)17-10-11-5-3-2-4-6-11;1-12-7-3-5(8(10)11)2-6(9)4-7/h2-9H,10H2,1H3,(H,17,18);2-4H,1H3,(H,10,11)
InChIKeyVAGAGKJYJCUPPC-UHFFFAOYSA-N
XLogP5.23
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.23
LogP ≤ 55.23
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

3,5-dimethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 835462
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
methyl 4-[[(3,5-dimethoxybenzoyl)amino]methyl]benzoate
CID 18106671
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
N-[(3-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 92683249
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
N-benzyl-3-(trifluoromethoxy)benzamide
CID 175307745
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid?
The IUPAC name of N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid (CID 161242879) is N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid.
What is the SMILES notation for N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid?
The canonical SMILES for N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid is COc1cc(I)cc(C(=O)NCc2ccccc2)c1.COc1cc(I)cc(C(=O)O)c1.
What is the InChIKey of N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid?
The InChIKey is VAGAGKJYJCUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO2.C8H7IO3/c1-19-14-8-12(7-13(16)9-14)15(18)17-10-11-5-3-2-4-6-11;1-12-7-3-5(8(10)11)2-6(9)4-7/h2-9H,10H2,1H3,(H,17,18);2-4H,1H3,(H,10,11).
What are the key properties of N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid?
N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid has a molecular weight of 645.23 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-iodo-5-methoxybenzamide;3-iodo-5-methoxybenzoic acid is sourced from PubChem (CID 161242879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).