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

C16H36IN5 — CID 111127335

IUPAC1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-6-17-16(19-14(3)4)18-12-15(5)13-21-10-8-20(7-2)9-11-21;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAHLTHOMQXAXAT-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.84
Rot. Bonds7

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

1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111127335) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111127335
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)NC(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-6-17-16(19-14(3)4)18-12-15(5)13-21-10-8-20(7-2)9-11-21;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H
InChIKeyQAHLTHOMQXAXAT-UHFFFAOYSA-N
XLogP1.84
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124980
1-cyclopentyl-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110992426
1-ethyl-3-(3-methylbutan-2-yl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111002635
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111248422
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127269
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111718139
1-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417084
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110999867
1-ethyl-3-heptan-2-yl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111195874
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
1-ethyl-2-(2-methylpropyl)-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111181088
4-acetyl-N-ethyl-N'-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963837

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide (CID 111127335) is 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is QAHLTHOMQXAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-6-17-16(19-14(3)4)18-12-15(5)13-21-10-8-20(7-2)9-11-21;/h14-15H,6-13H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111127335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).