2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C23H29IN4O2S — CID 111557595

IUPAC2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O2S.HI/c1-24-22(26-16-23(11-12-23)30-19-5-3-2-4-6-19)25-13-14-29-18-8-9-20-17(15-18)7-10-21(28)27-20;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOKQYSFCROXYFPW-UHFFFAOYSA-N
MW552.48 g/mol
LogP4.06
Rot. Bonds8

About 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557595) has the molecular formula C23H29IN4O2S and a molecular weight of 552.48 g/mol. Its IUPAC name is 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557595
Molecular FormulaC23H29IN4O2S
Molecular Weight552.48 g/mol
Exact Mass552.11
IUPAC Name2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCC1(Sc2ccccc2)CC1.I
InChIInChI=1S/C23H28N4O2S.HI/c1-24-22(26-16-23(11-12-23)30-19-5-3-2-4-6-19)25-13-14-29-18-8-9-20-17(15-18)7-10-21(28)27-20;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H,27,28)(H2,24,25,26);1H
InChIKeyOKQYSFCROXYFPW-UHFFFAOYSA-N
XLogP4.06
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.48
LogP ≤ 54.06
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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111230362
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111182136
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326629
2-methyl-1-(5-methylhexan-2-yl)-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111204252
1-ethyl-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004911
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine
CID 111897995
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111583761
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111280298
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111949258
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
4-ethoxy-N'-methyl-N-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]piperidine-1-carboximidamide
CID 111958703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557595) is 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)CCC(=O)N2)NCC1(Sc2ccccc2)CC1.I.
What is the InChIKey of 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is OKQYSFCROXYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.HI/c1-24-22(26-16-23(11-12-23)30-19-5-3-2-4-6-19)25-13-14-29-18-8-9-20-17(15-18)7-10-21(28)27-20;/h2-6,8-9,15H,7,10-14,16H2,1H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 552.48 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).