1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C24H40IN7O — CID 111655847

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C24H39N7O.HI/c1-5-25-23(27-19-24(2,32)21-16-28-30(4)17-21)26-12-9-13-31-15-14-29(3)18-22(31)20-10-7-6-8-11-20;/h6-8,10-11,16-17,22,32H,5,9,12-15,18-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyFYWPXOUAORMFLB-UHFFFAOYSA-N
MW569.54 g/mol
LogP2.18
Rot. Bonds9

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111655847) has the molecular formula C24H40IN7O and a molecular weight of 569.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111655847
Molecular FormulaC24H40IN7O
Molecular Weight569.54 g/mol
Exact Mass569.23
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCN1CCN(C)CC1c1ccccc1.I
InChIInChI=1S/C24H39N7O.HI/c1-5-25-23(27-19-24(2,32)21-16-28-30(4)17-21)26-12-9-13-31-15-14-29(3)18-22(31)20-10-7-6-8-11-20;/h6-8,10-11,16-17,22,32H,5,9,12-15,18-19H2,1-4H3,(H2,25,26,27);1H
InChIKeyFYWPXOUAORMFLB-UHFFFAOYSA-N
XLogP2.18
TPSA80.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178101
1-(3-anilinopropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111656950
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-propylguanidine
CID 111226835
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111534229
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111655959
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110939947
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021036
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522789
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146370
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111657097
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109430580
1-(3-butoxypropyl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655787

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111655847) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCCN1CCN(C)CC1c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is FYWPXOUAORMFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O.HI/c1-5-25-23(27-19-24(2,32)21-16-28-30(4)17-21)26-12-9-13-31-15-14-29(3)18-22(31)20-10-7-6-8-11-20;/h6-8,10-11,16-17,22,32H,5,9,12-15,18-19H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 569.54 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111655847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).