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

C18H26N4 — CID 111466070

IUPACN'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/Cc2cccc(N3CC=CC3)c2)CC1
InChIInChI=1S/C18H26N4/c1-15-7-11-22(12-8-15)18(19)20-14-16-5-4-6-17(13-16)21-9-2-3-10-21/h2-6,13,15H,7-12,14H2,1H3,(H2,19,20)
InChIKeyALNSTTSWSOPWII-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.61
Rot. Bonds3

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

N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 111466070) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
PubChem CID111466070
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC NameN'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
SMILESCC1CCN(/C(N)=N/Cc2cccc(N3CC=CC3)c2)CC1
InChIInChI=1S/C18H26N4/c1-15-7-11-22(12-8-15)18(19)20-14-16-5-4-6-17(13-16)21-9-2-3-10-21/h2-6,13,15H,7-12,14H2,1H3,(H2,19,20)
InChIKeyALNSTTSWSOPWII-UHFFFAOYSA-N
XLogP2.61
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 120913380
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111816330
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739
N'-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110919919
N'-[2-(3-hydroxyphenyl)ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935123
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
1-tert-butyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816320
4-methyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 110920726
N'-[(3-methoxy-4-methylphenyl)methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920623
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110920413

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide (CID 111466070) is N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide is CC1CCN(/C(N)=N/Cc2cccc(N3CC=CC3)c2)CC1.
What is the InChIKey of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is ALNSTTSWSOPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-15-7-11-22(12-8-15)18(19)20-14-16-5-4-6-17(13-16)21-9-2-3-10-21/h2-6,13,15H,7-12,14H2,1H3,(H2,19,20).
What are the key properties of N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide?
N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 298.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111466070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).