2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

C21H27IN4O — CID 111079064

IUPAC2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15(2)17-8-5-10-18(13-17)24-21(22)23-14-20(26)25-12-6-9-16-7-3-4-11-19(16)25;/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyWMGMRGPDMYQICD-UHFFFAOYSA-N
MW478.38 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111079064) has the molecular formula C21H27IN4O and a molecular weight of 478.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111079064
Molecular FormulaC21H27IN4O
Molecular Weight478.38 g/mol
Exact Mass478.12
IUPAC Name2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1.I
InChIInChI=1S/C21H26N4O.HI/c1-15(2)17-8-5-10-18(13-17)24-21(22)23-14-20(26)25-12-6-9-16-7-3-4-11-19(16)25;/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyWMGMRGPDMYQICD-UHFFFAOYSA-N
XLogP4.13
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111079025
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-ethylphenyl)guanidine
CID 111079047
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-(4-methylphenyl)guanidine
CID 111097779
1-tert-butyl-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 111097765
1-butyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]guanidine
CID 111079017
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111097787
2-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090978
N-(3-acetamidophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanamide
CID 108953400
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665719
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]guanidine
CID 110930545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111079064) is 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CC(=O)N2CCCc3ccccc32)c1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is WMGMRGPDMYQICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.HI/c1-15(2)17-8-5-10-18(13-17)24-21(22)23-14-20(26)25-12-6-9-16-7-3-4-11-19(16)25;/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111079064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).