N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide

C14H18IN3O2 — CID 61417653

IUPACN-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
SMILESCOc1ccc(CN(C)C(=O)n2cc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C14H18N3O2.HI/c1-15-8-9-17(11-15)14(18)16(2)10-12-4-6-13(19-3)7-5-12;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyKHMPVDWHIDFZFL-UHFFFAOYSA-M
MW387.22 g/mol
LogP-1.57
Rot. Bonds3

About N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide

N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide (PubChem CID 61417653) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
PubChem CID61417653
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC NameN-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide
SMILESCOc1ccc(CN(C)C(=O)n2cc[n+](C)c2)cc1.[I-]
InChIInChI=1S/C14H18N3O2.HI/c1-15-8-9-17(11-15)14(18)16(2)10-12-4-6-13(19-3)7-5-12;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1
InChIKeyKHMPVDWHIDFZFL-UHFFFAOYSA-M
XLogP-1.57
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
4-[(4-methoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991651
2-amino-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 54868494
3-amino-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54868521
(2R)-2-(4-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 42560933
N-benzyl-N-(1,3-dioxoisoindol-2-yl)-3-methylimidazol-3-ium-1-carboxamide
CID 155280782
4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-methoxy-N-[1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51155127
4-amino-N-[(4-methoxyphenyl)methyl]-N,2-dimethylbutanamide
CID 80542826
N-[(4-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 8991176
N-[(4-ethoxyphenyl)methyl]-N-methylimidazole-1-carboxamide
CID 112722731
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide (CID 61417653) is N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide is COc1ccc(CN(C)C(=O)n2cc[n+](C)c2)cc1.[I-].
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide?
The InChIKey is KHMPVDWHIDFZFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N3O2.HI/c1-15-8-9-17(11-15)14(18)16(2)10-12-4-6-13(19-3)7-5-12;/h4-9,11H,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide?
N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide has a molecular weight of 387.22 g/mol, XLogP of -1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N,3-dimethylimidazol-3-ium-1-carboxamide iodide is sourced from PubChem (CID 61417653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).