1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide

C18H27IN4 — CID 111946674

IUPAC1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C18H26N4.HI/c1-20-18(21-12-4-7-15-5-2-3-6-15)22-14-17-10-8-16(13-19)9-11-17;/h8-11,15H,2-7,12,14H2,1H3,(H2,20,21,22);1H
InChIKeyZVEPSDOWCZUMQA-UHFFFAOYSA-N
MW426.35 g/mol
LogP3.81
Rot. Bonds6

About 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide

1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 111946674) has the molecular formula C18H27IN4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
PubChem CID111946674
Molecular FormulaC18H27IN4
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC Name1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCC1CCCC1)NCc1ccc(C#N)cc1.I
InChIInChI=1S/C18H26N4.HI/c1-20-18(21-12-4-7-15-5-2-3-6-15)22-14-17-10-8-16(13-19)9-11-17;/h8-11,15H,2-7,12,14H2,1H3,(H2,20,21,22);1H
InChIKeyZVEPSDOWCZUMQA-UHFFFAOYSA-N
XLogP3.81
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111946979
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111947686
4-[[[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111947687
1-[(4-cyanophenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387057
1-(3-cyclopropylpropyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794203
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110957102
4-[[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111608883
tert-butyl N-[3-[[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886633
1-(3-cyclopentylpropyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111946769
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
1-(3-cyclopentylpropyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551512

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide (CID 111946674) is 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCCC1CCCC1)NCc1ccc(C#N)cc1.I.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is ZVEPSDOWCZUMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4.HI/c1-20-18(21-12-4-7-15-5-2-3-6-15)22-14-17-10-8-16(13-19)9-11-17;/h8-11,15H,2-7,12,14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide?
1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 426.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).