1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C21H33IN6O — CID 111291508

IUPAC1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C21H32N6O.HI/c1-22-21(24-10-5-12-26-15-11-23-17-26)25-16-20(27-13-3-4-14-27)18-6-8-19(28-2)9-7-18;/h6-9,11,15,17,20H,3-5,10,12-14,16H2,1-2H3,(H2,22,24,25);1H
InChIKeyIYTRMLZFAXPTGW-UHFFFAOYSA-N
MW512.44 g/mol
LogP2.90
Rot. Bonds9

About 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291508) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111291508
Molecular FormulaC21H33IN6O
Molecular Weight512.44 g/mol
Exact Mass512.18
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCn1ccnc1)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C21H32N6O.HI/c1-22-21(24-10-5-12-26-15-11-23-17-26)25-16-20(27-13-3-4-14-27)18-6-8-19(28-2)9-7-18;/h6-9,11,15,17,20H,3-5,10,12-14,16H2,1-2H3,(H2,22,24,25);1H
InChIKeyIYTRMLZFAXPTGW-UHFFFAOYSA-N
XLogP2.90
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 52.90
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-[4-(diethylamino)butyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291758
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111308914
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111292012
1-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111309113
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111309675
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111309114
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402143
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111292209

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291508) is 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1ccnc1)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is IYTRMLZFAXPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-22-21(24-10-5-12-26-15-11-23-17-26)25-16-20(27-13-3-4-14-27)18-6-8-19(28-2)9-7-18;/h6-9,11,15,17,20H,3-5,10,12-14,16H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).