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

C16H24IN5 — CID 111079534

IUPAC1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCNc1ccc2ccccc2n1.I
InChIInChI=1S/C16H23N5.HI/c1-16(2,3)21-15(17)19-11-10-18-14-9-8-12-6-4-5-7-13(12)20-14;/h4-9H,10-11H2,1-3H3,(H,18,20)(H3,17,19,21);1H
InChIKeyPUXGLNAURBNRJQ-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.97
Rot. Bonds4

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

1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111079534) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111079534
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCNc1ccc2ccccc2n1.I
InChIInChI=1S/C16H23N5.HI/c1-16(2,3)21-15(17)19-11-10-18-14-9-8-12-6-4-5-7-13(12)20-14;/h4-9H,10-11H2,1-3H3,(H,18,20)(H3,17,19,21);1H
InChIKeyPUXGLNAURBNRJQ-UHFFFAOYSA-N
XLogP2.97
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
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

1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079535
1-tert-butyl-2-(2-quinolin-2-ylethyl)guanidine
CID 119120802
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
tert-butyl 4-[N'-[2-(quinolin-2-ylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111079564
2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 110926424
N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382928
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
2-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079562
1-N-quinolin-2-ylbutane-1,3-diamine
CID 63251635
2,2-dimethyl-3-(quinolin-2-ylamino)propanamide
CID 113224831
3-(quinolin-2-ylamino)propan-1-ol
CID 581988

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111079534) is 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCNc1ccc2ccccc2n1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is PUXGLNAURBNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-16(2,3)21-15(17)19-11-10-18-14-9-8-12-6-4-5-7-13(12)20-14;/h4-9H,10-11H2,1-3H3,(H,18,20)(H3,17,19,21);1H.
What are the key properties of 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111079534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).