N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide

C14H18N2O2 — CID 63174498

IUPACN'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C14H18N2O2/c15-14(11-3-1-2-4-11)16-8-10-5-6-12-13(7-10)18-9-17-12/h5-7,11H,1-4,8-9H2,(H2,15,16)
InChIKeyIWPGHOFCWBWNLS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.46
Rot. Bonds3

About N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide

N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide (PubChem CID 63174498) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
PubChem CID63174498
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
SMILESN/C(=N\Cc1ccc2c(c1)OCO2)C1CCCC1
InChIInChI=1S/C14H18N2O2/c15-14(11-3-1-2-4-11)16-8-10-5-6-12-13(7-10)18-9-17-12/h5-7,11H,1-4,8-9H2,(H2,15,16)
InChIKeyIWPGHOFCWBWNLS-UHFFFAOYSA-N
XLogP2.46
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.46
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'}

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Related Compounds

bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
N'-(1,3-benzodioxol-5-ylmethyl)-4-methylpiperidine-1-carboximidamide
CID 110919465
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
N'-(1,3-benzodioxol-5-yl)cyclohexanecarboximidamide
CID 55160730
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
2-(1,3-benzodioxol-5-yl)-1-cyclobutylethanone
CID 168896088
[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
2-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylguanidine;hydroiodide
CID 75418972

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide?
The IUPAC name of N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide (CID 63174498) is N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide is N/C(=N\Cc1ccc2c(c1)OCO2)C1CCCC1.
What is the InChIKey of N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide?
The InChIKey is IWPGHOFCWBWNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c15-14(11-3-1-2-4-11)16-8-10-5-6-12-13(7-10)18-9-17-12/h5-7,11H,1-4,8-9H2,(H2,15,16).
What are the key properties of N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide?
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide has a molecular weight of 246.31 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide is sourced from PubChem (CID 63174498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).