2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C18H31IN4O — CID 111029003

IUPAC2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCOc1ccccc1C(CN=C(N(C)C)N(C)C)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-20(2)18(21(3)4)19-14-16(22-12-8-9-13-22)15-10-6-7-11-17(15)23-5;/h6-7,10-11,16H,8-9,12-14H2,1-5H3;1H
InChIKeyVEBYKJWRPHFZKD-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.93
Rot. Bonds5

About 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111029003) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111029003
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCOc1ccccc1C(CN=C(N(C)C)N(C)C)N1CCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-20(2)18(21(3)4)19-14-16(22-12-8-9-13-22)15-10-6-7-11-17(15)23-5;/h6-7,10-11,16H,8-9,12-14H2,1-5H3;1H
InChIKeyVEBYKJWRPHFZKD-UHFFFAOYSA-N
XLogP2.93
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

1,1,3,3-tetramethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029781
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029037
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111030442
1-(cyclobutylmethyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111029013
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961
1-cyclopropyl-3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 110987955
2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine
CID 111028642
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111028977
1-ethyl-3-[(2-hydroxycyclopentyl)methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111838170
methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255178
3-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111029003) is 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is COc1ccccc1C(CN=C(N(C)C)N(C)C)N1CCCC1.I.
What is the InChIKey of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is VEBYKJWRPHFZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-20(2)18(21(3)4)19-14-16(22-12-8-9-13-22)15-10-6-7-11-17(15)23-5;/h6-7,10-11,16H,8-9,12-14H2,1-5H3;1H.
What are the key properties of 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111029003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).