1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine

C18H26N4 — CID 111946979

IUPAC1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1cccc(C#N)c1
InChIInChI=1S/C18H26N4/c1-20-18(21-11-5-10-15-6-2-3-7-15)22-14-17-9-4-8-16(12-17)13-19/h4,8-9,12,15H,2-3,5-7,10-11,14H2,1H3,(H2,20,21,22)
InChIKeyPMNHZRYUHCEKPG-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.19
Rot. Bonds6

About 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine

1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine (PubChem CID 111946979) has the molecular formula C18H26N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
PubChem CID111946979
Molecular FormulaC18H26N4
Molecular Weight298.43 g/mol
Exact Mass298.22
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCC1CCCC1)NCc1cccc(C#N)c1
InChIInChI=1S/C18H26N4/c1-20-18(21-11-5-10-15-6-2-3-7-15)22-14-17-9-4-8-16(12-17)13-19/h4,8-9,12,15H,2-3,5-7,10-11,14H2,1H3,(H2,20,21,22)
InChIKeyPMNHZRYUHCEKPG-UHFFFAOYSA-N
XLogP3.19
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
CID 111946674
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine
CID 111792982
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111792981
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977185
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[2-(2-butoxyethoxy)ethyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111693499
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine (CID 111946979) is 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine is C/N=C(\NCCCC1CCCC1)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine?
The InChIKey is PMNHZRYUHCEKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4/c1-20-18(21-11-5-10-15-6-2-3-7-15)22-14-17-9-4-8-16(12-17)13-19/h4,8-9,12,15H,2-3,5-7,10-11,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine?
1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine has a molecular weight of 298.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine is sourced from PubChem (CID 111946979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).