2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C16H24N4O — CID 111222299

IUPAC2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCOCC
InChIInChI=1S/C16H24N4O/c1-3-18-16(19-10-5-11-21-4-2)20-13-15-8-6-14(12-17)7-9-15/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyKZTZXJJQYWBPBQ-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.04
Rot. Bonds8

About 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111222299) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111222299
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC Name2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1)NCCCOCC
InChIInChI=1S/C16H24N4O/c1-3-18-16(19-10-5-11-21-4-2)20-13-15-8-6-14(12-17)7-9-15/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20)
InChIKeyKZTZXJJQYWBPBQ-UHFFFAOYSA-N
XLogP2.04
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
2-[(4-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896871
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644333
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111222671
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111222299) is 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1)NCCCOCC.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is KZTZXJJQYWBPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-3-18-16(19-10-5-11-21-4-2)20-13-15-8-6-14(12-17)7-9-15/h6-9H,3-5,10-11,13H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 288.40 g/mol, XLogP of 2.04, 8 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-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111222299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).