N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

C18H27IN4 — CID 111816739

IUPACN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2ccc(N3CC=CC3)cc2)C1.I
InChIInChI=1S/C18H26N4.HI/c1-15-5-4-12-22(14-15)18(19)20-13-16-6-8-17(9-7-16)21-10-2-3-11-21;/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,19,20);1H
InChIKeyJGGQWWKAUZHXCF-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.23
Rot. Bonds3

About N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide

N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111816739) has the molecular formula C18H27IN4 and a molecular weight of 426.35 g/mol. Its IUPAC name is N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111816739
Molecular FormulaC18H27IN4
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC NameN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
SMILESCC1CCCN(/C(N)=N/Cc2ccc(N3CC=CC3)cc2)C1.I
InChIInChI=1S/C18H26N4.HI/c1-15-5-4-12-22(14-15)18(19)20-13-16-6-8-17(9-7-16)21-10-2-3-11-21;/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,19,20);1H
InChIKeyJGGQWWKAUZHXCF-UHFFFAOYSA-N
XLogP3.23
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
3-methyl-N'-[(4-pyrazol-1-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063356
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
CID 111048307
3-methyl-N'-(pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111023364
N'-[[4-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 120913558
N'-(furan-2-ylmethyl)-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111022379
N'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
N'-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053335
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 111466070
N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111053491
3-methyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041232

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide (CID 111816739) is N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is CC1CCCN(/C(N)=N/Cc2ccc(N3CC=CC3)cc2)C1.I.
What is the InChIKey of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is JGGQWWKAUZHXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.HI/c1-15-5-4-12-22(14-15)18(19)20-13-16-6-8-17(9-7-16)21-10-2-3-11-21;/h2-3,6-9,15H,4-5,10-14H2,1H3,(H2,19,20);1H.
What are the key properties of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide?
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 426.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111816739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).