2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride

C14H22ClN5O2 — CID 67372832

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
SMILESCC(C)(C)N/C(N=C(N)N)=N/Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H21N5O2.ClH/c1-14(2,3)19-13(18-12(15)16)17-7-9-4-5-10-11(6-9)21-8-20-10;/h4-6H,7-8H2,1-3H3,(H5,15,16,17,18,19);1H
InChIKeyLFWDDAFZZFSQNE-UHFFFAOYSA-N
MW327.82 g/mol
LogP1.35
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 67372832) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
PubChem CID67372832
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
SMILESCC(C)(C)N/C(N=C(N)N)=N/Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C14H21N5O2.ClH/c1-14(2,3)19-13(18-12(15)16)17-7-9-4-5-10-11(6-9)21-8-20-10;/h4-6H,7-8H2,1-3H3,(H5,15,16,17,18,19);1H
InChIKeyLFWDDAFZZFSQNE-UHFFFAOYSA-N
XLogP1.35
TPSA107.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 51.35
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride (CID 67372832) is 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride is CC(C)(C)N/C(N=C(N)N)=N/Cc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is LFWDDAFZZFSQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2.ClH/c1-14(2,3)19-13(18-12(15)16)17-7-9-4-5-10-11(6-9)21-8-20-10;/h4-6H,7-8H2,1-3H3,(H5,15,16,17,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 327.82 g/mol, XLogP of 1.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 67372832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).