1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C22H33IN6 — CID 110968935

IUPAC1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H32N6.HI/c1-3-23-22(26-18-20-9-7-8-12-24-20)25-17-19(2)27-13-15-28(16-14-27)21-10-5-4-6-11-21;/h4-12,19H,3,13-18H2,1-2H3,(H2,23,25,26);1H
InChIKeyOGCPDNJMSWXEHV-UHFFFAOYSA-N
MW508.45 g/mol
LogP2.97
Rot. Bonds7

About 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968935) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968935
Molecular FormulaC22H33IN6
Molecular Weight508.45 g/mol
Exact Mass508.18
IUPAC Name1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCC(C)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C22H32N6.HI/c1-3-23-22(26-18-20-9-7-8-12-24-20)25-17-19(2)27-13-15-28(16-14-27)21-10-5-4-6-11-21;/h4-12,19H,3,13-18H2,1-2H3,(H2,23,25,26);1H
InChIKeyOGCPDNJMSWXEHV-UHFFFAOYSA-N
XLogP2.97
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.97
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-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968185
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111712649
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968769
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553258
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969929
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969991
N-ethyl-N'-[2-(4-phenylpiperazin-1-yl)propyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968935) is 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCC(C)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OGCPDNJMSWXEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-3-23-22(26-18-20-9-7-8-12-24-20)25-17-19(2)27-13-15-28(16-14-27)21-10-5-4-6-11-21;/h4-12,19H,3,13-18H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).