1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

C22H38IN5O2 — CID 111925278

IUPAC1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NC2CCN(c3cc(OC)cc(OC)c3)C2)C1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-26-9-6-7-17(15-26)14-24-22(23-2)25-18-8-10-27(16-18)19-11-20(28-3)13-21(12-19)29-4;/h11-13,17-18H,5-10,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyWSPOINRZGKEXFD-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.80
Rot. Bonds7

About 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111925278) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111925278
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC Name1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC(CN/C(=N\C)NC2CCN(c3cc(OC)cc(OC)c3)C2)C1.I
InChIInChI=1S/C22H37N5O2.HI/c1-5-26-9-6-7-17(15-26)14-24-22(23-2)25-18-8-10-27(16-18)19-11-20(28-3)13-21(12-19)29-4;/h11-13,17-18H,5-10,14-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyWSPOINRZGKEXFD-UHFFFAOYSA-N
XLogP2.80
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.80
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-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111925215
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 109463183
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 109463184
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111925636
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111925024
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111925025
1-[(1-ethylpiperidin-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249876
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
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-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109387870
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4-methoxy-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111925402

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111925278) is 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC(CN/C(=N\C)NC2CCN(c3cc(OC)cc(OC)c3)C2)C1.I.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WSPOINRZGKEXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-5-26-9-6-7-17(15-26)14-24-22(23-2)25-18-8-10-27(16-18)19-11-20(28-3)13-21(12-19)29-4;/h11-13,17-18H,5-10,14-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.80, 7 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)pyrrolidin-3-yl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111925278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).