N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide

C12H17IN2O2 — CID 146274343

IUPACN-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide
SMILESCOc1cc(CN(C)C(=O)I)ccc1N(C)C
InChIInChI=1S/C12H17IN2O2/c1-14(2)10-6-5-9(7-11(10)17-4)8-15(3)12(13)16/h5-7H,8H2,1-4H3
InChIKeyIIOIFTDHQHXDKY-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.75
Rot. Bonds4

About N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide

N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide (PubChem CID 146274343) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide
PubChem CID146274343
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC NameN-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide
SMILESCOc1cc(CN(C)C(=O)I)ccc1N(C)C
InChIInChI=1S/C12H17IN2O2/c1-14(2)10-6-5-9(7-11(10)17-4)8-15(3)12(13)16/h5-7H,8H2,1-4H3
InChIKeyIIOIFTDHQHXDKY-UHFFFAOYSA-N
XLogP2.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
2-methoxy-N,N-dimethyl-4-(methylaminomethyl)aniline
CID 84754595
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178823
2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbutanediamide
CID 60937652
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxy-N-methylpropanamide
CID 106111912
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024662
(2S,3S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61164051
(2S)-2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N,3-dimethylpentanamide
CID 61174257

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide?
The IUPAC name of N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide (CID 146274343) is N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide.
What is the SMILES notation for N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide?
The canonical SMILES for N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide is COc1cc(CN(C)C(=O)I)ccc1N(C)C.
What is the InChIKey of N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide?
The InChIKey is IIOIFTDHQHXDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-14(2)10-6-5-9(7-11(10)17-4)8-15(3)12(13)16/h5-7H,8H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide?
N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide has a molecular weight of 348.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-3-methoxyphenyl]methyl]-N-methylcarbamoyl iodide is sourced from PubChem (CID 146274343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).