1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine

C17H22N6O — CID 25055211

IUPAC1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine
SMILESCCOc1ccc(N/C(=N/CCCn2cnc(C)c2)NC#N)cc1
InChIInChI=1S/C17H22N6O/c1-3-24-16-7-5-15(6-8-16)22-17(20-12-18)19-9-4-10-23-11-14(2)21-13-23/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyDUBYSFAYIHVAIB-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.52
Rot. Bonds7

About 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine

1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine (PubChem CID 25055211) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine
PubChem CID25055211
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine
SMILESCCOc1ccc(N/C(=N/CCCn2cnc(C)c2)NC#N)cc1
InChIInChI=1S/C17H22N6O/c1-3-24-16-7-5-15(6-8-16)22-17(20-12-18)19-9-4-10-23-11-14(2)21-13-23/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,19,20,22)
InChIKeyDUBYSFAYIHVAIB-UHFFFAOYSA-N
XLogP2.52
TPSA87.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyano-2-[3-(4-methylimidazol-1-yl)propyl]-3-naphthalen-1-ylguanidine
CID 25055461
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
1-cyano-2-(3-imidazol-1-ylpropyl)-3-(3,4,5-trimethoxyphenyl)guanidine
CID 11681960
N'-(4-ethoxyphenyl)-N-(4-methylphenyl)oxamide
CID 44995934
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]-4-fluorobenzamide
CID 46294521
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
N-[N-(4-ethoxyphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294523
1-(1,3-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)thiourea
CID 4776356
1-cyano-2-[5-(3-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937634
1-(4-cyanophenyl)-3-(4-ethoxyphenyl)thiourea
CID 23904984

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine?
The IUPAC name of 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine (CID 25055211) is 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine.
What is the SMILES notation for 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine?
The canonical SMILES for 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine is CCOc1ccc(N/C(=N/CCCn2cnc(C)c2)NC#N)cc1.
What is the InChIKey of 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine?
The InChIKey is DUBYSFAYIHVAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O/c1-3-24-16-7-5-15(6-8-16)22-17(20-12-18)19-9-4-10-23-11-14(2)21-13-23/h5-8,11,13H,3-4,9-10H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine?
1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(4-ethoxyphenyl)-2-[3-(4-methylimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 25055211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).