1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

C24H42IN5O — CID 111988080

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H41N5O.HI/c1-3-25-23(26-15-12-22(30)21-10-6-4-7-11-21)27-20-24(13-18-28(2)19-14-24)29-16-8-5-9-17-29;/h4,6-7,10-11,22,30H,3,5,8-9,12-20H2,1-2H3,(H2,25,26,27);1H
InChIKeySEMSVCQCQHCFNN-UHFFFAOYSA-N
MW543.54 g/mol
LogP3.23
Rot. Bonds8

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111988080) has the molecular formula C24H42IN5O and a molecular weight of 543.54 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111988080
Molecular FormulaC24H42IN5O
Molecular Weight543.54 g/mol
Exact Mass543.24
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C24H41N5O.HI/c1-3-25-23(26-15-12-22(30)21-10-6-4-7-11-21)27-20-24(13-18-28(2)19-14-24)29-16-8-5-9-17-29;/h4,6-7,10-11,22,30H,3,5,8-9,12-20H2,1-2H3,(H2,25,26,27);1H
InChIKeySEMSVCQCQHCFNN-UHFFFAOYSA-N
XLogP3.23
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497360
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988670
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987294
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989266
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111989470
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111988530
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989678
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine
CID 111665708
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111988080) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SEMSVCQCQHCFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O.HI/c1-3-25-23(26-15-12-22(30)21-10-6-4-7-11-21)27-20-24(13-18-28(2)19-14-24)29-16-8-5-9-17-29;/h4,6-7,10-11,22,30H,3,5,8-9,12-20H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 543.54 g/mol, XLogP of 3.23, 8 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-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111988080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).