2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine

C13H18N4 — CID 110915223

IUPAC2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(C#N)c1)NCC
InChIInChI=1S/C13H18N4/c1-3-15-13(16-4-2)17-10-12-7-5-6-11(8-12)9-14/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17)
InChIKeyQFCAKQVPEJOWCW-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.63
Rot. Bonds4

About 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine (PubChem CID 110915223) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
PubChem CID110915223
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cccc(C#N)c1)NCC
InChIInChI=1S/C13H18N4/c1-3-15-13(16-4-2)17-10-12-7-5-6-11(8-12)9-14/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17)
InChIKeyQFCAKQVPEJOWCW-UHFFFAOYSA-N
XLogP1.63
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine 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

2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624990
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493385
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188302

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine (CID 110915223) is 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1cccc(C#N)c1)NCC.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine?
The InChIKey is QFCAKQVPEJOWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-15-13(16-4-2)17-10-12-7-5-6-11(8-12)9-14/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine?
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine has a molecular weight of 230.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 110915223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).