2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide

C18H19IN2O4 — CID 130383057

IUPAC2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide
SMILESCOc1cc(CN(C)C)cc(C(=O)c2ccccc2C(=O)NI)c1O
InChIInChI=1S/C18H19IN2O4/c1-21(2)10-11-8-14(17(23)15(9-11)25-3)16(22)12-6-4-5-7-13(12)18(24)20-19/h4-9,23H,10H2,1-3H3,(H,20,24)
InChIKeyGRXWOMZYXCDWIB-UHFFFAOYSA-N
MW454.26 g/mol
LogP2.77
Rot. Bonds6

About 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide

2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide (PubChem CID 130383057) has the molecular formula C18H19IN2O4 and a molecular weight of 454.26 g/mol. Its IUPAC name is 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide.

Molecular Properties

Compound Name2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide
PubChem CID130383057
Molecular FormulaC18H19IN2O4
Molecular Weight454.26 g/mol
Exact Mass454.04
IUPAC Name2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide
SMILESCOc1cc(CN(C)C)cc(C(=O)c2ccccc2C(=O)NI)c1O
InChIInChI=1S/C18H19IN2O4/c1-21(2)10-11-8-14(17(23)15(9-11)25-3)16(22)12-6-4-5-7-13(12)18(24)20-19/h4-9,23H,10H2,1-3H3,(H,20,24)
InChIKeyGRXWOMZYXCDWIB-UHFFFAOYSA-N
XLogP2.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylamino)methyl]-2,6-dimethoxyphenol
CID 10066574
2-[(dimethylamino)methyl]-6-methoxy-4-[(2-phenylhydrazinyl)methyl]phenol
CID 169384588
2-(2-aminopropyl)-4-[(dimethylamino)methyl]-6-methoxyphenol
CID 170864806
(2-hydroxy-3-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 67681144
2-chloro-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095840
4-[(2-fluoro-N-methylanilino)methyl]-2,6-dimethoxyphenol
CID 82958062
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methoxybenzamide
CID 24661049
3-amino-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]propanamide
CID 43703754
2-bromo-N-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 113095826
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714
2-hydroxy-3-methoxy-N-(1-phenylethyl)benzamide
CID 43176488
N-(2,2-dimethylpropyl)-2-hydroxy-3-methoxybenzamide
CID 61166501

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide?
The IUPAC name of 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide (CID 130383057) is 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide.
What is the SMILES notation for 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide?
The canonical SMILES for 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide is COc1cc(CN(C)C)cc(C(=O)c2ccccc2C(=O)NI)c1O.
What is the InChIKey of 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide?
The InChIKey is GRXWOMZYXCDWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O4/c1-21(2)10-11-8-14(17(23)15(9-11)25-3)16(22)12-6-4-5-7-13(12)18(24)20-19/h4-9,23H,10H2,1-3H3,(H,20,24).
What are the key properties of 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide?
2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide has a molecular weight of 454.26 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(dimethylamino)methyl]-2-hydroxy-3-methoxybenzoyl]-N-iodobenzamide is sourced from PubChem (CID 130383057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).