2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine

C20H22N4O — CID 111316022

IUPAC2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C20H22N4O/c1-2-22-20(23-14-16-9-7-15(13-21)8-10-16)24-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,18H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyFKIWKSZTPHVOPF-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.14
Rot. Bonds4

About 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine (PubChem CID 111316022) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
PubChem CID111316022
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NC1CCOc2ccccc21
InChIInChI=1S/C20H22N4O/c1-2-22-20(23-14-16-9-7-15(13-21)8-10-16)24-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,18H,2,11-12,14H2,1H3,(H2,22,23,24)
InChIKeyFKIWKSZTPHVOPF-UHFFFAOYSA-N
XLogP3.14
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111316154
2-[[N'-[(4-bromophenyl)methyl]-N-(3,4-dihydro-2H-chromen-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111977390
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylprop-2-enyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111316143
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
2-[(3-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 111598517
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392223
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-propan-2-ylguanidine
CID 111542166
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515307
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4-nitrophenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111316114
2-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111892225

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine (CID 111316022) is 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The InChIKey is FKIWKSZTPHVOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-22-20(23-14-16-9-7-15(13-21)8-10-16)24-18-11-12-25-19-6-4-3-5-17(18)19/h3-10,18H,2,11-12,14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine has a molecular weight of 334.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine is sourced from PubChem (CID 111316022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).