1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

C22H32N4O2 — CID 111665824

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCC(O)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-3-23-22(25-16-14-20(27)19-11-5-4-6-12-19)24-15-7-8-17-26-18(2)10-9-13-21(26)28/h4-6,9-13,20,27H,3,7-8,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyYGZSSAOSFPOKBQ-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.62
Rot. Bonds10

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (PubChem CID 111665824) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
PubChem CID111665824
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)NCCC(O)c1ccccc1
InChIInChI=1S/C22H32N4O2/c1-3-23-22(25-16-14-20(27)19-11-5-4-6-12-19)24-15-7-8-17-26-18(2)10-9-13-21(26)28/h4-6,9-13,20,27H,3,7-8,14-17H2,1-2H3,(H2,23,24,25)
InChIKeyYGZSSAOSFPOKBQ-UHFFFAOYSA-N
XLogP2.62
TPSA78.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.62
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-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111150897
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-propylguanidine
CID 111665374
1-tert-butyl-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966125
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109411054
1-ethyl-3-heptan-2-yl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111195984
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111197368
2-[4-(diethylamino)butyl]-1-ethyl-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665790
methyl 6-[[ethylamino-[(3-hydroxy-3-phenylpropyl)amino]methylidene]amino]hexanoate;hydroiodide
CID 111665531
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111170322
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 109492816
1-ethyl-3-(1-methoxypropan-2-yl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111237852
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 109418553

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine (CID 111665824) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is CCN/C(=N\CCCCn1c(C)cccc1=O)NCCC(O)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
The InChIKey is YGZSSAOSFPOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-3-23-22(25-16-14-20(27)19-11-5-4-6-12-19)24-15-7-8-17-26-18(2)10-9-13-21(26)28/h4-6,9-13,20,27H,3,7-8,14-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine is sourced from PubChem (CID 111665824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).