N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide

C18H29IN4 — CID 120971050

IUPACN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1ccccc1CN1CCCCCC1.I
InChIInChI=1S/C18H28N4.HI/c1-21-13-10-19-18(21)20-14-16-8-4-5-9-17(16)15-22-11-6-2-3-7-12-22;/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,19,20);1H
InChIKeyRBBRQMDCDRAYEP-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.07
Rot. Bonds4

About N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide (PubChem CID 120971050) has the molecular formula C18H29IN4 and a molecular weight of 428.36 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
PubChem CID120971050
Molecular FormulaC18H29IN4
Molecular Weight428.36 g/mol
Exact Mass428.14
IUPAC NameN-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
SMILESCN1CCN=C1NCc1ccccc1CN1CCCCCC1.I
InChIInChI=1S/C18H28N4.HI/c1-21-13-10-19-18(21)20-14-16-8-4-5-9-17(16)15-22-11-6-2-3-7-12-22;/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,19,20);1H
InChIKeyRBBRQMDCDRAYEP-UHFFFAOYSA-N
XLogP3.07
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969799
1-methyl-N-[(2-piperidin-1-ylphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120972030
1-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine
CID 120969271
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970372
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971108
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969350
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971109
N-[(2-ethoxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969504
1-methyl-N-[[2-(propoxymethyl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970144
N-[(2-cyclopentyloxyphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969677
N-[2-(azepan-1-yl)ethyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969888
1-methyl-N-[[2-(1-methylpyrazol-4-yl)phenyl]methyl]-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971858

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide (CID 120971050) is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide.
What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The canonical SMILES for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide is CN1CCN=C1NCc1ccccc1CN1CCCCCC1.I.
What is the InChIKey of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
The InChIKey is RBBRQMDCDRAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4.HI/c1-21-13-10-19-18(21)20-14-16-8-4-5-9-17(16)15-22-11-6-2-3-7-12-22;/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,19,20);1H.
What are the key properties of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide?
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide has a molecular weight of 428.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide is sourced from PubChem (CID 120971050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).