1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C18H31IN4O — CID 111027151

IUPAC1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)NC(C)(C)C)N2CCCC2)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-18(2,3)21-17(19)20-13-16(22-11-5-6-12-22)14-7-9-15(23-4)10-8-14;/h7-10,16H,5-6,11-13H2,1-4H3,(H3,19,20,21);1H
InChIKeyQQKAZQZQHMMUOW-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.15
Rot. Bonds5

About 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111027151) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111027151
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)NC(C)(C)C)N2CCCC2)cc1.I
InChIInChI=1S/C18H30N4O.HI/c1-18(2,3)21-17(19)20-13-16(22-11-5-6-12-22)14-7-9-15(23-4)10-8-14;/h7-10,16H,5-6,11-13H2,1-4H3,(H3,19,20,21);1H
InChIKeyQQKAZQZQHMMUOW-UHFFFAOYSA-N
XLogP3.15
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.15
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-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029760
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027173
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111027743
1-[2-(4-methoxyphenyl)ethyl]-2-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine
CID 52500269
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111054522
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110909141
1-(3-methoxyphenyl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085938
1-cyclopropyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylguanidine;hydroiodide
CID 110029451
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiomorpholine-4-carboximidamide
CID 111027734
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111027183

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111027151) is 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is COc1ccc(C(C/N=C(\N)NC(C)(C)C)N2CCCC2)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is QQKAZQZQHMMUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-18(2,3)21-17(19)20-13-16(22-11-5-6-12-22)14-7-9-15(23-4)10-8-14;/h7-10,16H,5-6,11-13H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111027151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).