1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H33IN6 — CID 110968461

IUPAC1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C18H32N6.HI/c1-3-19-18(22-16-17-8-4-5-9-20-17)21-10-6-7-11-24-14-12-23(2)13-15-24;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,19,21,22);1H
InChIKeyRRPZOLXLYACYPA-UHFFFAOYSA-N
MW460.41 g/mol
LogP1.78
Rot. Bonds8

About 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968461) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968461
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC Name1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NCCCCN1CCN(C)CC1.I
InChIInChI=1S/C18H32N6.HI/c1-3-19-18(22-16-17-8-4-5-9-20-17)21-10-6-7-11-24-14-12-23(2)13-15-24;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,19,21,22);1H
InChIKeyRRPZOLXLYACYPA-UHFFFAOYSA-N
XLogP1.78
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.78
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'}

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Related Compounds

1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968947
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110968060
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110968466
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
methyl 6-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 110969981
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111216334
1-ethyl-3-(5-methoxypentyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968659
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969833
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110970205
2-benzyl-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110952797
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111231770

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968461) is 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NCCCCN1CCN(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is RRPZOLXLYACYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-3-19-18(22-16-17-8-4-5-9-20-17)21-10-6-7-11-24-14-12-23(2)13-15-24;/h4-5,8-9H,3,6-7,10-16H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).