1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

C16H36IN5 — CID 110965667

IUPAC1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NC(C)(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-6-17-15(19-16(2,3)4)18-9-7-11-21-12-8-10-20(5)13-14-21;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyAJDGERXYFUPRGK-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.99
Rot. Bonds5

About 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110965667) has the molecular formula C16H36IN5 and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID110965667
Molecular FormulaC16H36IN5
Molecular Weight425.40 g/mol
Exact Mass425.20
IUPAC Name1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NC(C)(C)C.I
InChIInChI=1S/C16H35N5.HI/c1-6-17-15(19-16(2,3)4)18-9-7-11-21-12-8-10-20(5)13-14-21;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyAJDGERXYFUPRGK-UHFFFAOYSA-N
XLogP1.99
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
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
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111892172
1-tert-butyl-3-ethyl-2-(2-thiomorpholin-4-ylethyl)guanidine;hydroiodide
CID 119140087
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111280498
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111209482
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
CID 136926048

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 110965667) is 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCN(C)CC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is AJDGERXYFUPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5.HI/c1-6-17-15(19-16(2,3)4)18-9-7-11-21-12-8-10-20(5)13-14-21;/h6-14H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 425.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110965667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).