1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine

C16H24N4 — CID 111159501

IUPAC1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N/Cc1ccc(C#N)cc1)NCC
InChIInChI=1S/C16H24N4/c1-4-6-11-20(3)16(18-5-2)19-13-15-9-7-14(12-17)8-10-15/h7-10H,4-6,11,13H2,1-3H3,(H,18,19)
InChIKeyOKRIEKPVIBFARN-UHFFFAOYSA-N
MW272.40 g/mol
LogP2.76
Rot. Bonds6

About 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine

1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 111159501) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID111159501
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N/Cc1ccc(C#N)cc1)NCC
InChIInChI=1S/C16H24N4/c1-4-6-11-20(3)16(18-5-2)19-13-15-9-7-14(12-17)8-10-15/h7-10H,4-6,11,13H2,1-3H3,(H,18,19)
InChIKeyOKRIEKPVIBFARN-UHFFFAOYSA-N
XLogP2.76
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

1-butyl-2-[(3-cyanophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111160353
1-butyl-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158044
1-butyl-3-ethyl-1-methyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111158800
1-butyl-3-ethyl-1-methyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111158709
2-[(4-cyanophenyl)methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111281310
1-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111159827
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000530
1-butyl-3-ethyl-1-methyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111158855
N-[4-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111159045
1-butyl-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111159082
1-butyl-2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111158268
3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111158189

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine (CID 111159501) is 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine is CCCCN(C)/C(=N/Cc1ccc(C#N)cc1)NCC.
What is the InChIKey of 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is OKRIEKPVIBFARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-4-6-11-20(3)16(18-5-2)19-13-15-9-7-14(12-17)8-10-15/h7-10H,4-6,11,13H2,1-3H3,(H,18,19).
What are the key properties of 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine?
1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 272.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-cyanophenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111159501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).