1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide

C16H36IN5 — CID 111127269

IUPAC1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-5-17-16(19-15(3)4)18-9-7-8-10-21-13-11-20(6-2)12-14-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyKAEQLYYRJOZHPR-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.99
Rot. Bonds8

About 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111127269) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111127269
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-5-17-16(19-15(3)4)18-9-7-8-10-21-13-11-20(6-2)12-14-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H
InChIKeyKAEQLYYRJOZHPR-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204169
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-cyclopentyl-3-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 110990407
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127254
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-pentylguanidine
CID 111130454
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127335
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(2-methoxyethyl)guanidine
CID 110940012
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 110998255
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide (CID 111127269) is 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CCCCN1CCN(CC)CC1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is KAEQLYYRJOZHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-5-17-16(19-15(3)4)18-9-7-8-10-21-13-11-20(6-2)12-14-21;/h15H,5-14H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111127269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).