1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine

C12H16N4O2 — CID 142011662

IUPAC1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(OC)c(CC/N=C(\N)NC#N)c1
InChIInChI=1S/C12H16N4O2/c1-17-10-3-4-11(18-2)9(7-10)5-6-15-12(14)16-8-13/h3-4,7H,5-6H2,1-2H3,(H3,14,15,16)
InChIKeyKVFFIMBFLVUVFM-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.63
Rot. Bonds5

About 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine

1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine (PubChem CID 142011662) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
PubChem CID142011662
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(OC)c(CC/N=C(\N)NC#N)c1
InChIInChI=1S/C12H16N4O2/c1-17-10-3-4-11(18-2)9(7-10)5-6-15-12(14)16-8-13/h3-4,7H,5-6H2,1-2H3,(H3,14,15,16)
InChIKeyKVFFIMBFLVUVFM-UHFFFAOYSA-N
XLogP0.63
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111044494
2-[2-(2,5-dimethoxyphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111044459
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111044421
ethyl 4-[[N'-[2-(2,5-dimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044464
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
2-[N-[2-(2,5-dimethoxyphenyl)ethyl]-C-methylcarbonimidoyl]phenol
CID 171084714
2-[3-[4-[3-[[amino-(cyanoamino)methylidene]amino]propoxy]phenoxy]propyl]-1-cyanoguanidine
CID 86121328
2-[2-(2-aminoethyl)-4-methoxyphenoxy]acetonitrile
CID 60905751
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
2-(2,5-dimethoxyphenyl)ethyl carbamate
CID 175601601

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine (CID 142011662) is 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine is COc1ccc(OC)c(CC/N=C(\N)NC#N)c1.
What is the InChIKey of 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is KVFFIMBFLVUVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-17-10-3-4-11(18-2)9(7-10)5-6-15-12(14)16-8-13/h3-4,7H,5-6H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine?
1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 248.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-(2,5-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 142011662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).