1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C20H33IN4O — CID 111983444

IUPAC1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCN(C)C1CCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-15-25-19-12-8-5-9-17(19)16-23-20(21-2)22-13-14-24(3)18-10-6-7-11-18;/h4-5,8-9,12,18H,1,6-7,10-11,13-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyLRNCOMPSTPNPHC-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.41
Rot. Bonds9

About 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983444) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983444
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCN(C)C1CCCC1.I
InChIInChI=1S/C20H32N4O.HI/c1-4-15-25-19-12-8-5-9-17(19)16-23-20(21-2)22-13-14-24(3)18-10-6-7-11-18;/h4-5,8-9,12,18H,1,6-7,10-11,13-16H2,2-3H3,(H2,21,22,23);1H
InChIKeyLRNCOMPSTPNPHC-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

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866257
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556669
1-[2-[cyclopropyl(methyl)amino]propyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556230
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556301
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111838400
1-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983297
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979644
2-methyl-1-[2-(2-methylpiperidin-1-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556045
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
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556036
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983444) is 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCCN(C)C1CCCC1.I.
What is the InChIKey of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LRNCOMPSTPNPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-15-25-19-12-8-5-9-17(19)16-23-20(21-2)22-13-14-24(3)18-10-6-7-11-18;/h4-5,8-9,12,18H,1,6-7,10-11,13-16H2,2-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]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 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).