1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C17H27IN6 — CID 111849897

IUPAC1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC.I
InChIInChI=1S/C17H26N6.HI/c1-4-8-19-17(18-5-2)21-14-15-6-7-16(20-13-15)23-11-9-22(3)10-12-23;/h1,6-7,13H,5,8-12,14H2,2-3H3,(H2,18,19,21);1H
InChIKeyYXKMHRLQTURKAO-UHFFFAOYSA-N
MW442.35 g/mol
LogP1.14
Rot. Bonds5

About 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111849897) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111849897
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC.I
InChIInChI=1S/C17H26N6.HI/c1-4-8-19-17(18-5-2)21-14-15-6-7-16(20-13-15)23-11-9-22(3)10-12-23;/h1,6-7,13H,5,8-12,14H2,2-3H3,(H2,18,19,21);1H
InChIKeyYXKMHRLQTURKAO-UHFFFAOYSA-N
XLogP1.14
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 51.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882570
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420294
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111882571
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898044
1-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine
CID 111848579
1-ethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939246
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707065
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 109418108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111849897) is 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1ccc(N2CCN(C)CC2)nc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is YXKMHRLQTURKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-4-8-19-17(18-5-2)21-14-15-6-7-16(20-13-15)23-11-9-22(3)10-12-23;/h1,6-7,13H,5,8-12,14H2,2-3H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111849897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).