2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride

C19H24ClN5O5 — CID 67370937

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride
SMILESCOc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1OC.Cl
InChIInChI=1S/C19H23N5O5.ClH/c1-25-15-7-12(8-16(26-2)17(15)27-3)23-19(24-18(20)21)22-9-11-4-5-13-14(6-11)29-10-28-13;/h4-8H,9-10H2,1-3H3,(H5,20,21,22,23,24);1H
InChIKeyXQZCABVXEKSDMX-UHFFFAOYSA-N
MW437.88 g/mol
LogP2.10
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride

2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride (PubChem CID 67370937) has the molecular formula C19H24ClN5O5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride
PubChem CID67370937
Molecular FormulaC19H24ClN5O5
Molecular Weight437.88 g/mol
Exact Mass437.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride
SMILESCOc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1OC.Cl
InChIInChI=1S/C19H23N5O5.ClH/c1-25-15-7-12(8-16(26-2)17(15)27-3)23-19(24-18(20)21)22-9-11-4-5-13-14(6-11)29-10-28-13;/h4-8H,9-10H2,1-3H3,(H5,20,21,22,23,24);1H
InChIKeyXQZCABVXEKSDMX-UHFFFAOYSA-N
XLogP2.10
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride (CID 67370937) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride is COc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1OC.Cl.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride?
The InChIKey is XQZCABVXEKSDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5.ClH/c1-25-15-7-12(8-16(26-2)17(15)27-3)23-19(24-18(20)21)22-9-11-4-5-13-14(6-11)29-10-28-13;/h4-8H,9-10H2,1-3H3,(H5,20,21,22,23,24);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride?
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride has a molecular weight of 437.88 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride is sourced from PubChem (CID 67370937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).