1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine

C17H28N6O — CID 75533381

IUPAC1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCNc1ncccc1C#N
InChIInChI=1S/C17H28N6O/c1-3-4-12-24-13-6-9-22-17(19-2)23-11-10-21-16-15(14-18)7-5-8-20-16/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyJDSURTHWQWAIMQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.74
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine (PubChem CID 75533381) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine
PubChem CID75533381
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCCNc1ncccc1C#N
InChIInChI=1S/C17H28N6O/c1-3-4-12-24-13-6-9-22-17(19-2)23-11-10-21-16-15(14-18)7-5-8-20-16/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyJDSURTHWQWAIMQ-UHFFFAOYSA-N
XLogP1.74
TPSA94.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 75533380
2-(2-butoxyethylamino)pyridine-3-carbonitrile
CID 61175093
2-(3-propoxypropylamino)pyridine-3-carbonitrile
CID 82941891
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
2-(3-methoxypropylamino)pyridine-3-carbonitrile
CID 17221189
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-(3-butoxypropyl)-3-[(3-cyanophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111238670
tert-butyl N-[3-[(3-cyano-2-pyridinyl)amino]propyl]carbamate
CID 115611765
1-[2-(benzenesulfinyl)ethyl]-3-(3-butoxypropyl)-2-methylguanidine
CID 111783102
[2-(3-butoxypropylamino)-3-pyridinyl]methanol
CID 82341843
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine (CID 75533381) is 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCCNc1ncccc1C#N.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine?
The InChIKey is JDSURTHWQWAIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-3-4-12-24-13-6-9-22-17(19-2)23-11-10-21-16-15(14-18)7-5-8-20-16/h5,7-8H,3-4,6,9-13H2,1-2H3,(H,20,21)(H2,19,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine has a molecular weight of 332.45 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 75533381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).