2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C23H47IN6 — CID 111292506

IUPAC2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C23H46N6.HI/c1-24-22(25-13-7-10-14-28-19-17-27(2)18-20-28)26-21-23(11-5-3-6-12-23)29-15-8-4-9-16-29;/h3-21H2,1-2H3,(H2,24,25,26);1H
InChIKeyMYCXNMVIIWMGPY-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.99
Rot. Bonds8

About 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292506) has the molecular formula C23H47IN6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292506
Molecular FormulaC23H47IN6
Molecular Weight534.58 g/mol
Exact Mass534.29
IUPAC Name2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCN(C)CC1)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C23H46N6.HI/c1-24-22(25-13-7-10-14-28-19-17-27(2)18-20-28)26-21-23(11-5-3-6-12-23)29-15-8-4-9-16-29;/h3-21H2,1-2H3,(H2,24,25,26);1H
InChIKeyMYCXNMVIIWMGPY-UHFFFAOYSA-N
XLogP2.99
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.99
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 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497947
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292346
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111497938
1-(3-cyclohexyloxypropyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497931
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111497839
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
1-[(1-ethylcyclobutyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 109469670
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111830120
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292506) is 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCN(C)CC1)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is MYCXNMVIIWMGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6.HI/c1-24-22(25-13-7-10-14-28-19-17-27(2)18-20-28)26-21-23(11-5-3-6-12-23)29-15-8-4-9-16-29;/h3-21H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 534.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).