1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H33IN6 — CID 111416126

IUPAC1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN1CCCCC1.I
InChIInChI=1S/C21H32N6.HI/c1-2-22-21(23-11-15-26-12-4-3-5-13-26)24-17-19-8-6-9-20(16-19)18-27-14-7-10-25-27;/h6-10,14,16H,2-5,11-13,15,17-18H2,1H3,(H2,22,23,24);1H
InChIKeyOMYIZXRHBUGBGX-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.09
Rot. Bonds8

About 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111416126) has the molecular formula C21H33IN6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111416126
Molecular FormulaC21H33IN6
Molecular Weight496.44 g/mol
Exact Mass496.18
IUPAC Name1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN1CCCCC1.I
InChIInChI=1S/C21H32N6.HI/c1-2-22-21(23-11-15-26-12-4-3-5-13-26)24-17-19-8-6-9-20(16-19)18-27-14-7-10-25-27;/h6-10,14,16H,2-5,11-13,15,17-18H2,1H3,(H2,22,23,24);1H
InChIKeyOMYIZXRHBUGBGX-UHFFFAOYSA-N
XLogP3.09
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.09
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-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849716
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416289
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111699542
N,N-diethyl-3-[[N-ethyl-N'-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941550
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473464
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111248215
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111850987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111416126) is 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NCCN1CCCCC1.I.
What is the InChIKey of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OMYIZXRHBUGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6.HI/c1-2-22-21(23-11-15-26-12-4-3-5-13-26)24-17-19-8-6-9-20(16-19)18-27-14-7-10-25-27;/h6-10,14,16H,2-5,11-13,15,17-18H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111416126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).