1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C17H32IN5O — CID 111945806

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCCNc1ccccn1.I
InChIInChI=1S/C17H31N5O.HI/c1-3-23-15-9-8-14-22-17(18-2)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11H,3,6-9,12-15H2,1-2H3,(H,19,20)(H2,18,21,22);1H
InChIKeyKBZBMVNELOXAAF-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.87
Rot. Bonds12

About 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111945806) has the molecular formula C17H32IN5O and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
PubChem CID111945806
Molecular FormulaC17H32IN5O
Molecular Weight449.38 g/mol
Exact Mass449.17
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCCNc1ccccn1.I
InChIInChI=1S/C17H31N5O.HI/c1-3-23-15-9-8-14-22-17(18-2)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11H,3,6-9,12-15H2,1-2H3,(H,19,20)(H2,18,21,22);1H
InChIKeyKBZBMVNELOXAAF-UHFFFAOYSA-N
XLogP2.87
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975
2-methyl-1-(4-methylpentyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111943538
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111971480
1-tert-butyl-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 110966440
1-(3-anilinopropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945989
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111882941
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111361943
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111387193
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-cyano-2-methyl-3-[3-(pyridin-2-ylamino)propyl]guanidine
CID 90667253

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111945806) is 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCCNc1ccccn1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
The InChIKey is KBZBMVNELOXAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.HI/c1-3-23-15-9-8-14-22-17(18-2)21-13-7-6-12-20-16-10-4-5-11-19-16;/h4-5,10-11H,3,6-9,12-15H2,1-2H3,(H,19,20)(H2,18,21,22);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 449.38 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111945806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).