N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide

C11H14INO3 — CID 163923195

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
SMILESCOc1ccc(CCNC(=O)I)cc1OC
InChIInChI=1S/C11H14INO3/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(12)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRCFFZDDXSQYKAB-UHFFFAOYSA-N
MW335.14 g/mol
LogP2.39
Rot. Bonds5

About N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide

N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide (PubChem CID 163923195) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
PubChem CID163923195
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
SMILESCOc1ccc(CCNC(=O)I)cc1OC
InChIInChI=1S/C11H14INO3/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(12)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRCFFZDDXSQYKAB-UHFFFAOYSA-N
XLogP2.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide (CID 163923195) is N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide is COc1ccc(CCNC(=O)I)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide?
The InChIKey is RCFFZDDXSQYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(12)14/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide?
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide has a molecular weight of 335.14 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide is sourced from PubChem (CID 163923195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).