3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C21H35IN4O — CID 109498099

IUPAC3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-6-7-14-24(3)21(22-2)23-17-20(25-15-8-9-16-25)18-10-12-19(26-4)13-11-18;/h5,10-13,20H,1,6-9,14-17H2,2-4H3,(H,22,23);1H
InChIKeyLBCPZCJHSJOGAF-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.92
Rot. Bonds9

About 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109498099) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109498099
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.I
InChIInChI=1S/C21H34N4O.HI/c1-5-6-7-14-24(3)21(22-2)23-17-20(25-15-8-9-16-25)18-10-12-19(26-4)13-11-18;/h5,10-13,20H,1,6-9,14-17H2,2-4H3,(H,22,23);1H
InChIKeyLBCPZCJHSJOGAF-UHFFFAOYSA-N
XLogP3.92
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308818
1-[4-(diethylamino)butyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291758
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111291501
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111309101
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
1-[5-(diethylamino)pentan-2-yl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 110999198
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292228
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111223032
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291390
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111224285
3-[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111308867
1-[[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571504

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109498099) is 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.I.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is LBCPZCJHSJOGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-5-6-7-14-24(3)21(22-2)23-17-20(25-15-8-9-16-25)18-10-12-19(26-4)13-11-18;/h5,10-13,20H,1,6-9,14-17H2,2-4H3,(H,22,23);1H.
What are the key properties of 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109498099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).