2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine

C16H24N4 — CID 110977187

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCC(C)C
InChIInChI=1S/C16H24N4/c1-4-18-16(19-9-8-13(2)3)20-12-15-7-5-6-14(10-15)11-17/h5-7,10,13H,4,8-9,12H2,1-3H3,(H2,18,19,20)
InChIKeyQZILIUBDNJOCTF-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.66
Rot. Bonds6

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine (PubChem CID 110977187) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
PubChem CID110977187
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCCC(C)C
InChIInChI=1S/C16H24N4/c1-4-18-16(19-9-8-13(2)3)20-12-15-7-5-6-14(10-15)11-17/h5-7,10,13H,4,8-9,12H2,1-3H3,(H2,18,19,20)
InChIKeyQZILIUBDNJOCTF-UHFFFAOYSA-N
XLogP2.66
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.66
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'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110979475
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
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-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
2-[(3-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111575690
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406590
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
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-ethyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine (CID 110977187) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCCC(C)C.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
The InChIKey is QZILIUBDNJOCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-4-18-16(19-9-8-13(2)3)20-12-15-7-5-6-14(10-15)11-17/h5-7,10,13H,4,8-9,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine has a molecular weight of 272.40 g/mol, XLogP of 2.66, 6 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-ethyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).