N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide

C16H24IN3O2 — CID 120970748

IUPACN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESC=CCc1cc(CNC2=NCCN2C)cc(OC)c1OC.I
InChIInChI=1S/C16H23N3O2.HI/c1-5-6-13-9-12(10-14(20-3)15(13)21-4)11-18-16-17-7-8-19(16)2;/h5,9-10H,1,6-8,11H2,2-4H3,(H,17,18);1H
InChIKeyIOJWVKCNAVEWPU-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.44
Rot. Bonds6

About N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide (PubChem CID 120970748) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
PubChem CID120970748
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESC=CCc1cc(CNC2=NCCN2C)cc(OC)c1OC.I
InChIInChI=1S/C16H23N3O2.HI/c1-5-6-13-9-12(10-14(20-3)15(13)21-4)11-18-16-17-7-8-19(16)2;/h5,9-10H,1,6-8,11H2,2-4H3,(H,17,18);1H
InChIKeyIOJWVKCNAVEWPU-UHFFFAOYSA-N
XLogP2.44
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide (CID 120970748) is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide.
What is the SMILES notation for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The canonical SMILES for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide is C=CCc1cc(CNC2=NCCN2C)cc(OC)c1OC.I.
What is the InChIKey of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The InChIKey is IOJWVKCNAVEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.HI/c1-5-6-13-9-12(10-14(20-3)15(13)21-4)11-18-16-17-7-8-19(16)2;/h5,9-10H,1,6-8,11H2,2-4H3,(H,17,18);1H.
What are the key properties of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide has a molecular weight of 417.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide is sourced from PubChem (CID 120970748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).