1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C26H39N5O — CID 109417518

IUPAC1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-3-27-25(29-22-26(2,32)23-12-6-4-7-13-23)28-16-10-11-17-30-18-20-31(21-19-30)24-14-8-5-9-15-24/h4-9,12-15,32H,3,10-11,16-22H2,1-2H3,(H2,27,28,29)
InChIKeyUZPNBXKLXYIDDV-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.05
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 109417518) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID109417518
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-3-27-25(29-22-26(2,32)23-12-6-4-7-13-23)28-16-10-11-17-30-18-20-31(21-19-30)24-14-8-5-9-15-24/h4-9,12-15,32H,3,10-11,16-22H2,1-2H3,(H2,27,28,29)
InChIKeyUZPNBXKLXYIDDV-UHFFFAOYSA-N
XLogP3.05
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.05
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111663678
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111671595
1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1,3-diethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 111335969
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417596
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111654442
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111593969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 109417518) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is UZPNBXKLXYIDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-3-27-25(29-22-26(2,32)23-12-6-4-7-13-23)28-16-10-11-17-30-18-20-31(21-19-30)24-14-8-5-9-15-24/h4-9,12-15,32H,3,10-11,16-22H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 437.63 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 109417518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).