1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C22H39IN6 — CID 111830558

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C22H38N6.HI/c1-4-23-22(24-16-20-18-26(2)14-15-27(20)3)25-17-21(28-12-8-9-13-28)19-10-6-5-7-11-19;/h5-7,10-11,20-21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyWUUIHTOBPOJFDV-UHFFFAOYSA-N
MW514.50 g/mol
LogP2.24
Rot. Bonds7

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111830558) has the molecular formula C22H39IN6 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111830558
Molecular FormulaC22H39IN6
Molecular Weight514.50 g/mol
Exact Mass514.23
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C22H38N6.HI/c1-4-23-22(24-16-20-18-26(2)14-15-27(20)3)25-17-21(28-12-8-9-13-28)19-10-6-5-7-11-19;/h5-7,10-11,20-21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyWUUIHTOBPOJFDV-UHFFFAOYSA-N
XLogP2.24
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111325746
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326074
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111292156
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491362
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325999
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326545
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111765804

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111830558) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CN(C)CCN1C.I.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is WUUIHTOBPOJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6.HI/c1-4-23-22(24-16-20-18-26(2)14-15-27(20)3)25-17-21(28-12-8-9-13-28)19-10-6-5-7-11-19;/h5-7,10-11,20-21H,4,8-9,12-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 514.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111830558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).