2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C21H26IN5O — CID 110926424

IUPAC2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCNc2ccc3ccccc3n2)cc1.I
InChIInChI=1S/C21H25N5O.HI/c1-27-18-9-6-16(7-10-18)12-13-24-21(22)25-15-14-23-20-11-8-17-4-2-3-5-19(17)26-20;/h2-11H,12-15H2,1H3,(H,23,26)(H3,22,24,25);1H
InChIKeyQHHSOCURPHKICK-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.42
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 110926424) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID110926424
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCNc2ccc3ccccc3n2)cc1.I
InChIInChI=1S/C21H25N5O.HI/c1-27-18-9-6-16(7-10-18)12-13-24-21(22)25-15-14-23-20-11-8-17-4-2-3-5-19(17)26-20;/h2-11H,12-15H2,1H3,(H,23,26)(H3,22,24,25);1H
InChIKeyQHHSOCURPHKICK-UHFFFAOYSA-N
XLogP3.42
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.42
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-(cyclobutylmethyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079562
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079534
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-tert-butyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079535
2-(3-morpholin-4-ylpropyl)-1-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111079547
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111067537
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
N-(2-phenylethyl)quinolin-2-amine
CID 29300407
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 110930250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 110926424) is 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is COc1ccc(CC/N=C(\N)NCCNc2ccc3ccccc3n2)cc1.I.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is QHHSOCURPHKICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-27-18-9-6-16(7-10-18)12-13-24-21(22)25-15-14-23-20-11-8-17-4-2-3-5-19(17)26-20;/h2-11H,12-15H2,1H3,(H,23,26)(H3,22,24,25);1H.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110926424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).