N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride

C15H22ClN5O2 — CID 161285939

IUPACN'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H21N5O2.ClH/c16-14(19-15(17)20-6-2-1-3-7-20)18-9-11-4-5-12-13(8-11)22-10-21-12;/h4-5,8H,1-3,6-7,9-10H2,(H4,16,17,18,19);1H
InChIKeyKLEDPYCAUKDFGC-UHFFFAOYSA-N
MW339.83 g/mol
LogP1.45
Rot. Bonds2

About N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride

N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 161285939) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
PubChem CID161285939
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC NameN'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.NC(=N/C(N)=N/Cc1ccc2c(c1)OCO2)N1CCCCC1
InChIInChI=1S/C15H21N5O2.ClH/c16-14(19-15(17)20-6-2-1-3-7-20)18-9-11-4-5-12-13(8-11)22-10-21-12;/h4-5,8H,1-3,6-7,9-10H2,(H4,16,17,18,19);1H
InChIKeyKLEDPYCAUKDFGC-UHFFFAOYSA-N
XLogP1.45
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
CID 142720634
N'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720655
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720656
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
N'-[N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513003
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-pyrrolidin-1-ylethanimidoyl cyanide
CID 146707716

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The IUPAC name of N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride (CID 161285939) is N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride is Cl.NC(=N/C(N)=N/Cc1ccc2c(c1)OCO2)N1CCCCC1.
What is the InChIKey of N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
The InChIKey is KLEDPYCAUKDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.ClH/c16-14(19-15(17)20-6-2-1-3-7-20)18-9-11-4-5-12-13(8-11)22-10-21-12;/h4-5,8H,1-3,6-7,9-10H2,(H4,16,17,18,19);1H.
What are the key properties of N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride?
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 339.83 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 161285939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).