1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C21H34IN5 — CID 111692539

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H33N5.HI/c1-16(2)26(17(3)4)14-8-13-24-21(22-5)25-15-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12,16-17H,8,13-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyBIQLBNYTAZYEAM-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.03
Rot. Bonds8

About 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111692539) has the molecular formula C21H34IN5 and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111692539
Molecular FormulaC21H34IN5
Molecular Weight483.44 g/mol
Exact Mass483.19
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc2cccnc12.I
InChIInChI=1S/C21H33N5.HI/c1-16(2)26(17(3)4)14-8-13-24-21(22-5)25-15-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12,16-17H,8,13-15H2,1-5H3,(H2,22,24,25);1H
InChIKeyBIQLBNYTAZYEAM-UHFFFAOYSA-N
XLogP4.03
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
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-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111692540
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111691212
1-[3-[di(propan-2-yl)amino]propyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111692171
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111691434
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111324409
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-amino-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 116510984
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111248669
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111692539) is 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCN(C(C)C)C(C)C)NCc1cccc2cccnc12.I.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is BIQLBNYTAZYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5.HI/c1-16(2)26(17(3)4)14-8-13-24-21(22-5)25-15-19-10-6-9-18-11-7-12-23-20(18)19;/h6-7,9-12,16-17H,8,13-15H2,1-5H3,(H2,22,24,25);1H.
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 483.44 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111692539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).