2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C20H33IN4O — CID 111555268

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(CC)N1CCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-14-25-19-11-7-6-10-17(19)15-22-20(21-3)23-16-18(5-2)24-12-8-9-13-24;/h4,6-7,10-11,18H,1,5,8-9,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyGVUFABZCEQMVOS-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.41
Rot. Bonds9

About 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111555268) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111555268
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCC(CC)N1CCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-14-25-19-11-7-6-10-17(19)15-22-20(21-3)23-16-18(5-2)24-12-8-9-13-24;/h4,6-7,10-11,18H,1,5,8-9,12-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyGVUFABZCEQMVOS-UHFFFAOYSA-N
XLogP3.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556835
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556230
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111555958
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111417828
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111555268) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCC(CC)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is GVUFABZCEQMVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-14-25-19-11-7-6-10-17(19)15-22-20(21-3)23-16-18(5-2)24-12-8-9-13-24;/h4,6-7,10-11,18H,1,5,8-9,12-16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111555268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).