1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine

C16H20N6O2 — CID 11587933

IUPAC1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1
InChIInChI=1S/C16H20N6O2/c1-23-14-8-13(9-15(10-14)24-2)21-16(20-11-17)19-4-3-6-22-7-5-18-12-22/h5,7-10,12H,3-4,6H2,1-2H3,(H2,19,20,21)
InChIKeyPRAJCZRVEVROIF-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.83
Rot. Bonds7

About 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine

1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 11587933) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
PubChem CID11587933
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine
SMILESCOc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1
InChIInChI=1S/C16H20N6O2/c1-23-14-8-13(9-15(10-14)24-2)21-16(20-11-17)19-4-3-6-22-7-5-18-12-22/h5,7-10,12H,3-4,6H2,1-2H3,(H2,19,20,21)
InChIKeyPRAJCZRVEVROIF-UHFFFAOYSA-N
XLogP1.83
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-(4-bromophenyl)-3-cyano-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858983
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984
1-cyano-2-(3-imidazol-1-ylpropyl)-3-tritylguanidine
CID 24994827
1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine
CID 25055211
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-imidazol-1-ylethyl)guanidine
CID 111924989
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
N'-hydroxy-3-(3-imidazol-1-ylpropoxy)-5-methoxybenzenecarboximidamide
CID 103567567
1-[6-[(3,5-dimethoxyphenyl)methoxy]hexyl]imidazole;hydrochloride
CID 18921836
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192
1-cyano-2-(cyclopropylmethyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 44549360
1-cyano-2-[3-(5-methylimidazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)guanidine
CID 25054712

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine (CID 11587933) is 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine is COc1cc(N/C(=N/CCCn2ccnc2)NC#N)cc(OC)c1.
What is the InChIKey of 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is PRAJCZRVEVROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-23-14-8-13(9-15(10-14)24-2)21-16(20-11-17)19-4-3-6-22-7-5-18-12-22/h5,7-10,12H,3-4,6H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine?
1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 328.38 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,5-dimethoxyphenyl)-2-(3-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 11587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).