1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C25H42IN7 — CID 111951494

IUPAC1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C25H41N7.HI/c1-6-26-25(28-19-24-21(3)29-30(5)22(24)4)27-12-7-8-13-31-14-16-32(17-15-31)23-11-9-10-20(2)18-23;/h9-11,18H,6-8,12-17,19H2,1-5H3,(H2,26,27,28);1H
InChIKeyKCJYZFUEGKBWOH-UHFFFAOYSA-N
MW567.56 g/mol
LogP3.62
Rot. Bonds9

About 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951494) has the molecular formula C25H42IN7 and a molecular weight of 567.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951494
Molecular FormulaC25H42IN7
Molecular Weight567.56 g/mol
Exact Mass567.25
IUPAC Name1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C25H41N7.HI/c1-6-26-25(28-19-24-21(3)29-30(5)22(24)4)27-12-7-8-13-31-14-16-32(17-15-31)23-11-9-10-20(2)18-23;/h9-11,18H,6-8,12-17,19H2,1-5H3,(H2,26,27,28);1H
InChIKeyKCJYZFUEGKBWOH-UHFFFAOYSA-N
XLogP3.62
TPSA60.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-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-ethyl-3-(4-pyrrolidin-1-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952253
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952867
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111671595
1-ethyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952513
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111712234
1-ethyl-3-(2-methoxyethyl)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110940506
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
1-[4-(diethylamino)butyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952532
1-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951494) is 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCCCN1CCN(c2cccc(C)c2)CC1.I.
What is the InChIKey of 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KCJYZFUEGKBWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N7.HI/c1-6-26-25(28-19-24-21(3)29-30(5)22(24)4)27-12-7-8-13-31-14-16-32(17-15-31)23-11-9-10-20(2)18-23;/h9-11,18H,6-8,12-17,19H2,1-5H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 567.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).