1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H43IN6 — CID 111411430

IUPAC1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCc2ccc(CN3CCCCC3)cc2)CC1.I
InChIInChI=1S/C24H42N6.HI/c1-4-28-14-16-30(17-15-28)21(2)18-26-24(25-3)27-19-22-8-10-23(11-9-22)20-29-12-6-5-7-13-29;/h8-11,21H,4-7,12-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyLQPKLVVMLFVMSD-UHFFFAOYSA-N
MW542.55 g/mol
LogP2.98
Rot. Bonds8

About 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411430) has the molecular formula C24H43IN6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411430
Molecular FormulaC24H43IN6
Molecular Weight542.55 g/mol
Exact Mass542.26
IUPAC Name1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(C(C)CN/C(=N\C)NCc2ccc(CN3CCCCC3)cc2)CC1.I
InChIInChI=1S/C24H42N6.HI/c1-4-28-14-16-30(17-15-28)21(2)18-26-24(25-3)27-19-22-8-10-23(11-9-22)20-29-12-6-5-7-13-29;/h8-11,21H,4-7,12-20H2,1-3H3,(H2,25,26,27);1H
InChIKeyLQPKLVVMLFVMSD-UHFFFAOYSA-N
XLogP2.98
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 52.98
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-[(4-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine
CID 111130710
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111173947
1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126519
1-[2-(4-ethylpiperazin-1-yl)propyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111847282
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394466
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403
1-[2-(azepan-1-yl)-3-methylbutyl]-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111937360
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394467
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,3-dimethylguanidine
CID 110915941
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704796
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111411000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411430) is 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCN(C(C)CN/C(=N\C)NCc2ccc(CN3CCCCC3)cc2)CC1.I.
What is the InChIKey of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LQPKLVVMLFVMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6.HI/c1-4-28-14-16-30(17-15-28)21(2)18-26-24(25-3)27-19-22-8-10-23(11-9-22)20-29-12-6-5-7-13-29;/h8-11,21H,4-7,12-20H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 542.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).