1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C23H40IN5O2 — CID 109387710

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1)N1CCCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-5-19(27-10-6-7-11-27)17-25-23(24-2)26-18-8-12-28(13-9-18)20-14-21(29-3)16-22(15-20)30-4;/h14-16,18-19H,5-13,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyTXKYWKSHOLBIDW-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.33
Rot. Bonds8

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 109387710) has the molecular formula C23H40IN5O2 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID109387710
Molecular FormulaC23H40IN5O2
Molecular Weight545.51 g/mol
Exact Mass545.22
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1)N1CCCC1.I
InChIInChI=1S/C23H39N5O2.HI/c1-5-19(27-10-6-7-11-27)17-25-23(24-2)26-18-8-12-28(13-9-18)20-14-21(29-3)16-22(15-20)30-4;/h14-16,18-19H,5-13,17H2,1-4H3,(H2,24,25,26);1H
InChIKeyTXKYWKSHOLBIDW-UHFFFAOYSA-N
XLogP3.33
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111925577
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
CID 109388046
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109388652
1-[2-[cyclopentyl(methyl)amino]ethyl]-3-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 109387324
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 109387501
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 109388704
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 109387057
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111924765

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 109387710) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCC(CN/C(=N\C)NC1CCN(c2cc(OC)cc(OC)c2)CC1)N1CCCC1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is TXKYWKSHOLBIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2.HI/c1-5-19(27-10-6-7-11-27)17-25-23(24-2)26-18-8-12-28(13-9-18)20-14-21(29-3)16-22(15-20)30-4;/h14-16,18-19H,5-13,17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 545.51 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109387710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).