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

C24H37IN6O2 — CID 111977729

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C24H36N6O2.HI/c1-4-25-23(27-18-24(2,32)21-15-28-29(3)17-21)26-16-22(31)30-12-10-20(11-13-30)14-19-8-6-5-7-9-19;/h5-9,15,17,20,32H,4,10-14,16,18H2,1-3H3,(H2,25,26,27);1H
InChIKeyVNNPYBZHGIGJMY-UHFFFAOYSA-N
MW568.50 g/mol
LogP2.28
Rot. Bonds8

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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111977729) has the molecular formula C24H37IN6O2 and a molecular weight of 568.50 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111977729
Molecular FormulaC24H37IN6O2
Molecular Weight568.50 g/mol
Exact Mass568.20
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)(O)c1cnn(C)c1.I
InChIInChI=1S/C24H36N6O2.HI/c1-4-25-23(27-18-24(2,32)21-15-28-29(3)17-21)26-16-22(31)30-12-10-20(11-13-30)14-19-8-6-5-7-9-19;/h5-9,15,17,20,32H,4,10-14,16,18H2,1-3H3,(H2,25,26,27);1H
InChIKeyVNNPYBZHGIGJMY-UHFFFAOYSA-N
XLogP2.28
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111977836
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 111977848
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111749811
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111749770
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111656695
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111749714
3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111655511
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111656031
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656113
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111657018
2-[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111656672
methyl 4-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111655549

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111977729) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCC(Cc2ccccc2)CC1)NCC(C)(O)c1cnn(C)c1.I.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is VNNPYBZHGIGJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2.HI/c1-4-25-23(27-18-24(2,32)21-15-28-29(3)17-21)26-16-22(31)30-12-10-20(11-13-30)14-19-8-6-5-7-9-19;/h5-9,15,17,20,32H,4,10-14,16,18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111977729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).