2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine

C18H21N5O4 — CID 67373427

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C18H21N5O4/c1-24-13-6-12(7-14(8-13)25-2)22-18(23-17(19)20)21-9-11-3-4-15-16(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyFSGMPIZFYINOAM-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.67
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine (PubChem CID 67373427) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine
PubChem CID67373427
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine
SMILESCOc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C18H21N5O4/c1-24-13-6-12(7-14(8-13)25-2)22-18(23-17(19)20)21-9-11-3-4-15-16(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3,(H5,19,20,21,22,23)
InChIKeyFSGMPIZFYINOAM-UHFFFAOYSA-N
XLogP1.67
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-(3,4,5-trimethoxyphenyl)guanidine;hydrochloride
CID 67370937
2-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-3-(diaminomethylidene)guanidine;hydrochloride
CID 67372832
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111022472
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
2-(1,3-benzodioxol-5-ylmethyl)-1-(dihydroxyamino)guanidine
CID 4213946
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
CID 116511203
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine (CID 67373427) is 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine is COc1cc(N/C(N=C(N)N)=N\Cc2ccc3c(c2)OCO3)cc(OC)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine?
The InChIKey is FSGMPIZFYINOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-24-13-6-12(7-14(8-13)25-2)22-18(23-17(19)20)21-9-11-3-4-15-16(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3,(H5,19,20,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine has a molecular weight of 371.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)-3-(3,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 67373427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).