1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

C23H41N5O — CID 111712649

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H41N5O/c1-4-9-21(12-17-29)19-26-23(24-5-2)25-18-20(3)27-13-15-28(16-14-27)22-10-7-6-8-11-22/h6-8,10-11,20-21,29H,4-5,9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyDAZLJVIZCCVRJR-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.55
Rot. Bonds11

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111712649) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111712649
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCC(C)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H41N5O/c1-4-9-21(12-17-29)19-26-23(24-5-2)25-18-20(3)27-13-15-28(16-14-27)22-10-7-6-8-11-22/h6-8,10-11,20-21,29H,4-5,9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyDAZLJVIZCCVRJR-UHFFFAOYSA-N
XLogP2.55
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111712257
1-ethyl-2-[2-(4-phenylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473892
1-ethyl-3-[2-(4-phenylpiperazin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968935
N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111546932
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111715579
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712180
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111712234
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111190094
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111001255
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712598
1-[2-(diethylamino)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712873
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111712649) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCC(C)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is DAZLJVIZCCVRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-4-9-21(12-17-29)19-26-23(24-5-2)25-18-20(3)27-13-15-28(16-14-27)22-10-7-6-8-11-22/h6-8,10-11,20-21,29H,4-5,9,12-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).