1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C23H37IN6 — CID 111906434

IUPAC1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NCCCn1cccn1.I
InChIInChI=1S/C23H36N6.HI/c1-3-24-23(25-12-7-15-29-16-8-13-27-29)26-17-21-10-4-5-11-22(21)19-28-14-6-9-20(2)18-28;/h4-5,8,10-11,13,16,20H,3,6-7,9,12,14-15,17-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPSRXGTUIYRSJRA-UHFFFAOYSA-N
MW524.50 g/mol
LogP3.88
Rot. Bonds9

About 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111906434) has the molecular formula C23H37IN6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111906434
Molecular FormulaC23H37IN6
Molecular Weight524.50 g/mol
Exact Mass524.21
IUPAC Name1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NCCCn1cccn1.I
InChIInChI=1S/C23H36N6.HI/c1-3-24-23(25-12-7-15-29-16-8-13-27-29)26-17-21-10-4-5-11-22(21)19-28-14-6-9-20(2)18-28;/h4-5,8,10-11,13,16,20H,3,6-7,9,12,14-15,17-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyPSRXGTUIYRSJRA-UHFFFAOYSA-N
XLogP3.88
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
CID 111849934
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905914
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111373892
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111903945
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851527
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111881350
1-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906425

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111906434) is 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCCC(C)C1)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is PSRXGTUIYRSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6.HI/c1-3-24-23(25-12-7-15-29-16-8-13-27-29)26-17-21-10-4-5-11-22(21)19-28-14-6-9-20(2)18-28;/h4-5,8,10-11,13,16,20H,3,6-7,9,12,14-15,17-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 524.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111906434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).