N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

C18H26IN5 — CID 110919919

IUPACN'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2cccc(Cn3ccnc3)c2)CC1.I
InChIInChI=1S/C18H25N5.HI/c1-15-5-8-23(9-6-15)18(19)21-12-16-3-2-4-17(11-16)13-22-10-7-20-14-22;/h2-4,7,10-11,14-15H,5-6,8-9,12-13H2,1H3,(H2,19,21);1H
InChIKeyDZNGGWNSALWOBP-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.10
Rot. Bonds4

About N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 110919919) has the molecular formula C18H26IN5 and a molecular weight of 439.35 g/mol. Its IUPAC name is N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID110919919
Molecular FormulaC18H26IN5
Molecular Weight439.35 g/mol
Exact Mass439.12
IUPAC NameN'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCN(/C(N)=N/Cc2cccc(Cn3ccnc3)c2)CC1.I
InChIInChI=1S/C18H25N5.HI/c1-15-5-8-23(9-6-15)18(19)21-12-16-3-2-4-17(11-16)13-22-10-7-20-14-22;/h2-4,7,10-11,14-15H,5-6,8-9,12-13H2,1H3,(H2,19,21);1H
InChIKeyDZNGGWNSALWOBP-UHFFFAOYSA-N
XLogP3.10
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111051563
N'-[[3-(methoxymethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920083
4-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 110919533
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111466070
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444368
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051550
N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444369
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513
tert-butyl 4-[N'-[[4-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064115
ethyl 4-[N-ethyl-N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163901
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111051496
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide (CID 110919919) is N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCN(/C(N)=N/Cc2cccc(Cn3ccnc3)c2)CC1.I.
What is the InChIKey of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is DZNGGWNSALWOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5.HI/c1-15-5-8-23(9-6-15)18(19)21-12-16-3-2-4-17(11-16)13-22-10-7-20-14-22;/h2-4,7,10-11,14-15H,5-6,8-9,12-13H2,1H3,(H2,19,21);1H.
What are the key properties of N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 439.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110919919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).