1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H36IN5O3 — CID 111291632

IUPAC1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C24H35N5O3.HI/c1-25-24(27-17-20-7-6-12-26-23(20)32-16-15-30-2)28-18-22(29-13-4-5-14-29)19-8-10-21(31-3)11-9-19;/h6-12,22H,4-5,13-18H2,1-3H3,(H2,25,27,28);1H
InChIKeyRHAQHEMATZSVET-UHFFFAOYSA-N
MW569.49 g/mol
LogP3.24
Rot. Bonds11

About 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291632) has the molecular formula C24H36IN5O3 and a molecular weight of 569.49 g/mol. Its IUPAC name is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111291632
Molecular FormulaC24H36IN5O3
Molecular Weight569.49 g/mol
Exact Mass569.19
IUPAC Name1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccnc1OCCOC)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C24H35N5O3.HI/c1-25-24(27-17-20-7-6-12-26-23(20)32-16-15-30-2)28-18-22(29-13-4-5-14-29)19-8-10-21(31-3)11-9-19;/h6-12,22H,4-5,13-18H2,1-3H3,(H2,25,27,28);1H
InChIKeyRHAQHEMATZSVET-UHFFFAOYSA-N
XLogP3.24
TPSA80.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111304139
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111309574
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111291305
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308979
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682655
1-[(2,5-difluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111783938
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111308686
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111308989
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111291900
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707361

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291632) is 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is RHAQHEMATZSVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.HI/c1-25-24(27-17-20-7-6-12-26-23(20)32-16-15-30-2)28-18-22(29-13-4-5-14-29)19-8-10-21(31-3)11-9-19;/h6-12,22H,4-5,13-18H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 569.49 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).