2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C17H24IN5 — CID 111079562

IUPAC2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCNc1ccc2ccccc2n1
InChIInChI=1S/C17H23N5.HI/c18-17(21-12-13-4-3-5-13)20-11-10-19-16-9-8-14-6-1-2-7-15(14)22-16;/h1-2,6-9,13H,3-5,10-12H2,(H,19,22)(H3,18,20,21);1H
InChIKeyZBBCAPIOCSFIDO-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.97
Rot. Bonds6

About 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111079562) has the molecular formula C17H24IN5 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111079562
Molecular FormulaC17H24IN5
Molecular Weight425.32 g/mol
Exact Mass425.11
IUPAC Name2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1CCC1)NCCNc1ccc2ccccc2n1
InChIInChI=1S/C17H23N5.HI/c18-17(21-12-13-4-3-5-13)20-11-10-19-16-9-8-14-6-1-2-7-15(14)22-16;/h1-2,6-9,13H,3-5,10-12H2,(H,19,22)(H3,18,20,21);1H
InChIKeyZBBCAPIOCSFIDO-UHFFFAOYSA-N
XLogP2.97
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 110926424
2-(3-morpholin-4-ylpropyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079547
N-(2-cyclohexylethyl)quinolin-2-amine
CID 55223452
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111042727
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079534
2-(cyclobutylmethyl)-1-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031290
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111095014
N',4-dimethyl-N-[2-(quinolin-2-ylamino)ethyl]piperidine-1-carboximidamide
CID 111211199
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-4-hydroxybenzamide
CID 111061701
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079535
1-[2-[benzyl(methyl)amino]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111078743

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111079562) is 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is I.N/C(=N\CC1CCC1)NCCNc1ccc2ccccc2n1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is ZBBCAPIOCSFIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.HI/c18-17(21-12-13-4-3-5-13)20-11-10-19-16-9-8-14-6-1-2-7-15(14)22-16;/h1-2,6-9,13H,3-5,10-12H2,(H,19,22)(H3,18,20,21);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 425.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111079562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).