1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C18H31IN4O — CID 111028977

IUPAC1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1ccccc1C(CN/C(N)=N/CC(C)C)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)12-20-18(19)21-13-16(22-10-6-7-11-22)15-8-4-5-9-17(15)23-3;/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJFYWLBWARDKOSH-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111028977) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111028977
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCOc1ccccc1C(CN/C(N)=N/CC(C)C)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-14(2)12-20-18(19)21-13-16(22-10-6-7-11-22)15-8-4-5-9-17(15)23-3;/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H3,19,20,21);1H
InChIKeyJFYWLBWARDKOSH-UHFFFAOYSA-N
XLogP3.01
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.01
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

1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
2-(2-methylpropyl)-1-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029757
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
methyl 3-[[ethylamino-[[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111322717
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
1-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111820551
1-[2-(2-methoxyphenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111820552
2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111054383
3-amino-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119830666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111028977) is 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide is COc1ccccc1C(CN/C(N)=N/CC(C)C)N1CCCC1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is JFYWLBWARDKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-14(2)12-20-18(19)21-13-16(22-10-6-7-11-22)15-8-4-5-9-17(15)23-3;/h4-5,8-9,14,16H,6-7,10-13H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111028977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).