1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

C23H30IN5O2 — CID 111776801

IUPAC1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1cc(N(C)C)nc2ccccc12.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(25-13-14-30-19-11-9-18(29-4)10-12-19)26-16-17-15-22(28(2)3)27-21-8-6-5-7-20(17)21;/h5-12,15H,13-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyRYQGMOUDSRCCGO-UHFFFAOYSA-N
MW535.43 g/mol
LogP3.67
Rot. Bonds8

About 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide

1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111776801) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111776801
Molecular FormulaC23H30IN5O2
Molecular Weight535.43 g/mol
Exact Mass535.14
IUPAC Name1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCc1cc(N(C)C)nc2ccccc12.I
InChIInChI=1S/C23H29N5O2.HI/c1-24-23(25-13-14-30-19-11-9-18(29-4)10-12-19)26-16-17-15-22(28(2)3)27-21-8-6-5-7-20(17)21;/h5-12,15H,13-14,16H2,1-4H3,(H2,24,25,26);1H
InChIKeyRYQGMOUDSRCCGO-UHFFFAOYSA-N
XLogP3.67
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
CID 111773464
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111776514
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410362
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111776403
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[3-(4-methoxyphenoxy)propyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217667
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109402030
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111410536
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide (CID 111776801) is 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(OC)cc1)NCc1cc(N(C)C)nc2ccccc12.I.
What is the InChIKey of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RYQGMOUDSRCCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-24-23(25-13-14-30-19-11-9-18(29-4)10-12-19)26-16-17-15-22(28(2)3)27-21-8-6-5-7-20(17)21;/h5-12,15H,13-14,16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide?
1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)quinolin-4-yl]methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111776801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).