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

C23H41N5O — CID 111712257

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H41N5O/c1-3-9-21(12-19-29)20-26-23(24-4-2)25-13-8-14-27-15-17-28(18-16-27)22-10-6-5-7-11-22/h5-7,10-11,21,29H,3-4,8-9,12-20H2,1-2H3,(H2,24,25,26)
InChIKeyYFCYSLBAZLAMBI-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.55
Rot. Bonds12

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111712257) 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-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111712257
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCCC(CCO)C/N=C(\NCC)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H41N5O/c1-3-9-21(12-19-29)20-26-23(24-4-2)25-13-8-14-27-15-17-28(18-16-27)22-10-6-5-7-11-22/h5-7,10-11,21,29H,3-4,8-9,12-20H2,1-2H3,(H2,24,25,26)
InChIKeyYFCYSLBAZLAMBI-UHFFFAOYSA-N
XLogP2.55
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
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': '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-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111712234
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111712649
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111021240
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111713140
1-ethyl-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179920
1-ethyl-2-(oxolan-2-ylmethyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111139941
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
2-(dimethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 71910704
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111712257) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCCC(CCO)C/N=C(\NCC)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is YFCYSLBAZLAMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-3-9-21(12-19-29)20-26-23(24-4-2)25-13-8-14-27-15-17-28(18-16-27)22-10-6-5-7-11-22/h5-7,10-11,21,29H,3-4,8-9,12-20H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.55, 12 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-[3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111712257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).