1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C19H35IN6 — CID 111000568

IUPAC1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NC(C)C(C)C)cn2)CC1.I
InChIInChI=1S/C19H34N6.HI/c1-6-24-9-11-25(12-10-24)18-8-7-17(13-21-18)14-22-19(20-5)23-16(4)15(2)3;/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H2,20,22,23);1H
InChIKeyBQULUPPVLAGLCN-UHFFFAOYSA-N
MW474.44 g/mol
LogP2.55
Rot. Bonds6

About 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000568) has the molecular formula C19H35IN6 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000568
Molecular FormulaC19H35IN6
Molecular Weight474.44 g/mol
Exact Mass474.20
IUPAC Name1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(CN/C(=N/C)NC(C)C(C)C)cn2)CC1.I
InChIInChI=1S/C19H34N6.HI/c1-6-24-9-11-25(12-10-24)18-8-7-17(13-21-18)14-22-19(20-5)23-16(4)15(2)3;/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H2,20,22,23);1H
InChIKeyBQULUPPVLAGLCN-UHFFFAOYSA-N
XLogP2.55
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 52.55
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

2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000294
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232712
1-(3-ethoxy-4-methylpentyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111718783
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259372
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649649
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321045
1-(2-cycloheptyloxyethyl)-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111576404
2-methyl-1-(3-methylbutan-2-yl)-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111000550
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180921
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461201
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-N',3,5-trimethylpiperidine-1-carboximidamide
CID 111154644

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000568) is 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN1CCN(c2ccc(CN/C(=N/C)NC(C)C(C)C)cn2)CC1.I.
What is the InChIKey of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is BQULUPPVLAGLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6.HI/c1-6-24-9-11-25(12-10-24)18-8-7-17(13-21-18)14-22-19(20-5)23-16(4)15(2)3;/h7-8,13,15-16H,6,9-12,14H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 474.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).