1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride

C12H20ClN5O2 — CID 11358539

IUPAC1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
SMILESCOc1ccc(CC/N=C(\N)N=C(N)N)cc1OC.Cl
InChIInChI=1S/C12H19N5O2.ClH/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-12(15)17-11(13)14;/h3-4,7H,5-6H2,1-2H3,(H6,13,14,15,16,17);1H
InChIKeyQPZFVVMOWLSOEQ-UHFFFAOYSA-N
MW301.78 g/mol
LogP0.26
Rot. Bonds5

About 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride

1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride (PubChem CID 11358539) has the molecular formula C12H20ClN5O2 and a molecular weight of 301.78 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
PubChem CID11358539
Molecular FormulaC12H20ClN5O2
Molecular Weight301.78 g/mol
Exact Mass301.13
IUPAC Name1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
SMILESCOc1ccc(CC/N=C(\N)N=C(N)N)cc1OC.Cl
InChIInChI=1S/C12H19N5O2.ClH/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-12(15)17-11(13)14;/h3-4,7H,5-6H2,1-2H3,(H6,13,14,15,16,17);1H
InChIKeyQPZFVVMOWLSOEQ-UHFFFAOYSA-N
XLogP0.26
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 50.26
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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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 2896331
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[2-(4-chloro-2-methoxyphenyl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 162339868
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
N'-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentanecarboximidamide
CID 63173820
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 9357770

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride (CID 11358539) is 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride is COc1ccc(CC/N=C(\N)N=C(N)N)cc1OC.Cl.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride?
The InChIKey is QPZFVVMOWLSOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2.ClH/c1-18-9-4-3-8(7-10(9)19-2)5-6-16-12(15)17-11(13)14;/h3-4,7H,5-6H2,1-2H3,(H6,13,14,15,16,17);1H.
What are the key properties of 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride?
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride has a molecular weight of 301.78 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride is sourced from PubChem (CID 11358539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).