1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine

C23H41N3O2 — CID 111714875

IUPAC1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCOCCc1ccccc1
InChIInChI=1S/C23H41N3O2/c1-4-24-23(26-19-22(12-15-27)18-20(2)3)25-14-8-9-16-28-17-13-21-10-6-5-7-11-21/h5-7,10-11,20,22,27H,4,8-9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyWNVNPKPHRLCNNW-UHFFFAOYSA-N
MW391.60 g/mol
LogP3.63
Rot. Bonds15

About 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 111714875) has the molecular formula C23H41N3O2 and a molecular weight of 391.60 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID111714875
Molecular FormulaC23H41N3O2
Molecular Weight391.60 g/mol
Exact Mass391.32
IUPAC Name1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CCO)CC(C)C)NCCCCOCCc1ccccc1
InChIInChI=1S/C23H41N3O2/c1-4-24-23(26-19-22(12-15-27)18-20(2)3)25-14-8-9-16-28-17-13-21-10-6-5-7-11-21/h5-7,10-11,20,22,27H,4,8-9,12-19H2,1-3H3,(H2,24,25,26)
InChIKeyWNVNPKPHRLCNNW-UHFFFAOYSA-N
XLogP3.63
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714722
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
N-benzyl-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]propanamide
CID 111715438
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714768
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-(2-methoxyethyl)guanidine
CID 111544953
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715760
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715418

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine (CID 111714875) is 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine is CCN/C(=N\CC(CCO)CC(C)C)NCCCCOCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is WNVNPKPHRLCNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2/c1-4-24-23(26-19-22(12-15-27)18-20(2)3)25-14-8-9-16-28-17-13-21-10-6-5-7-11-21/h5-7,10-11,20,22,27H,4,8-9,12-19H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine?
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 391.60 g/mol, XLogP of 3.63, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 111714875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).