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

C22H31IN4O — CID 111170874

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc2c(c1)CCCN2C.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-13-12-17-6-9-20(27-3)10-7-17)25-16-18-8-11-21-19(15-18)5-4-14-26(21)2;/h6-11,15H,4-5,12-14,16H2,1-3H3,(H2,23,24,25);1H
InChIKeyFFVGWFSLQIDILD-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.60
Rot. Bonds6

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

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide (PubChem CID 111170874) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
PubChem CID111170874
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc2c(c1)CCCN2C.I
InChIInChI=1S/C22H30N4O.HI/c1-23-22(24-13-12-17-6-9-20(27-3)10-7-17)25-16-18-8-11-21-19(15-18)5-4-14-26(21)2;/h6-11,15H,4-5,12-14,16H2,1-3H3,(H2,23,24,25);1H
InChIKeyFFVGWFSLQIDILD-UHFFFAOYSA-N
XLogP3.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135800
1,2-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 110916628
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111355071
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111693838
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689319
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111001097
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111170079
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416275
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111183695
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111761561
1-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide (CID 111170874) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc2c(c1)CCCN2C.I.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?
The InChIKey is FFVGWFSLQIDILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-23-22(24-13-12-17-6-9-20(27-3)10-7-17)25-16-18-8-11-21-19(15-18)5-4-14-26(21)2;/h6-11,15H,4-5,12-14,16H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111170874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).