1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide

C23H38IN5O3 — CID 111098552

IUPAC1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I
InChIInChI=1S/C23H37N5O3.HI/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-19-8-10-20(31-3)11-9-19;/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26);1H
InChIKeyBPXKTTCCQORDEZ-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.32
Rot. Bonds10

About 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide

1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide (PubChem CID 111098552) has the molecular formula C23H38IN5O3 and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
PubChem CID111098552
Molecular FormulaC23H38IN5O3
Molecular Weight559.49 g/mol
Exact Mass559.20
IUPAC Name1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I
InChIInChI=1S/C23H37N5O3.HI/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-19-8-10-20(31-3)11-9-19;/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26);1H
InChIKeyBPXKTTCCQORDEZ-UHFFFAOYSA-N
XLogP3.32
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]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-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
CID 111098585
1-(4-methoxyphenyl)-2-(3-oxo-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111054626
tert-butyl 7-[[amino-(4-methoxyanilino)methylidene]amino]heptanoate
CID 111811354
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
CID 111098563
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383
2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111092215
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111810747
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111098108
tert-butyl 4-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]piperazine-1-carboxylate
CID 111070918
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide (CID 111098552) is 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCCCC(=O)N2CCN(C(=O)CC(C)C)CC2)cc1.I.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
The InChIKey is BPXKTTCCQORDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3.HI/c1-18(2)17-22(30)28-15-13-27(14-16-28)21(29)7-5-4-6-12-25-23(24)26-19-8-10-20(31-3)11-9-19;/h8-11,18H,4-7,12-17H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide?
1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111098552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).