N-(3-iodopropyl)-2,3-dimethoxybenzamide

C12H16INO3 — CID 114504514

IUPACN-(3-iodopropyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCI)c1OC
InChIInChI=1S/C12H16INO3/c1-16-10-6-3-5-9(11(10)17-2)12(15)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyYVVCAKZQUVHHJZ-UHFFFAOYSA-N
MW349.17 g/mol
LogP2.26
Rot. Bonds6

About N-(3-iodopropyl)-2,3-dimethoxybenzamide

N-(3-iodopropyl)-2,3-dimethoxybenzamide (PubChem CID 114504514) has the molecular formula C12H16INO3 and a molecular weight of 349.17 g/mol. Its IUPAC name is N-(3-iodopropyl)-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-iodopropyl)-2,3-dimethoxybenzamide
PubChem CID114504514
Molecular FormulaC12H16INO3
Molecular Weight349.17 g/mol
Exact Mass349.02
IUPAC NameN-(3-iodopropyl)-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCCCI)c1OC
InChIInChI=1S/C12H16INO3/c1-16-10-6-3-5-9(11(10)17-2)12(15)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyYVVCAKZQUVHHJZ-UHFFFAOYSA-N
XLogP2.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624
N-[3-(2-bromoethoxy)propyl]-2,3-dimethoxybenzamide
CID 106307155
2,3-dimethoxy-N-(3-phenylsulfanylpropyl)benzamide
CID 38568099
N-(5-amino-5-hydroxyiminopentyl)-2,3-dimethoxybenzamide
CID 77036754
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323
N-[2-(benzenesulfonyl)ethyl]-2,3-dimethoxybenzamide
CID 47038001
N-[2-(2-fluorophenoxy)ethyl]-2,3-dimethoxybenzamide
CID 18170636
2,3-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416174
N-(2-hydroxy-2-methylpropyl)-2,3-dimethoxybenzamide
CID 65110006
N-(2,2-dimethoxyethyl)-2,3-dimethoxybenzamide
CID 55025842

Frequently Asked Questions

What is the IUPAC name of N-(3-iodopropyl)-2,3-dimethoxybenzamide?
The IUPAC name of N-(3-iodopropyl)-2,3-dimethoxybenzamide (CID 114504514) is N-(3-iodopropyl)-2,3-dimethoxybenzamide.
What is the SMILES notation for N-(3-iodopropyl)-2,3-dimethoxybenzamide?
The canonical SMILES for N-(3-iodopropyl)-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCCCI)c1OC.
What is the InChIKey of N-(3-iodopropyl)-2,3-dimethoxybenzamide?
The InChIKey is YVVCAKZQUVHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO3/c1-16-10-6-3-5-9(11(10)17-2)12(15)14-8-4-7-13/h3,5-6H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-(3-iodopropyl)-2,3-dimethoxybenzamide?
N-(3-iodopropyl)-2,3-dimethoxybenzamide has a molecular weight of 349.17 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodopropyl)-2,3-dimethoxybenzamide is sourced from PubChem (CID 114504514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).