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

C15H34IN5O — CID 111236764

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NC(C)COC.I
InChIInChI=1S/C15H33N5O.HI/c1-5-16-15(18-14(2)13-21-4)17-7-10-20-9-6-8-19(3)11-12-20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyTWPBXAIUTSNORY-UHFFFAOYSA-N
MW427.38 g/mol
LogP0.83
Rot. Bonds7

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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111236764) has the molecular formula C15H34IN5O and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111236764
Molecular FormulaC15H34IN5O
Molecular Weight427.38 g/mol
Exact Mass427.18
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NC(C)COC.I
InChIInChI=1S/C15H33N5O.HI/c1-5-16-15(18-14(2)13-21-4)17-7-10-20-9-6-8-19(3)11-12-20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyTWPBXAIUTSNORY-UHFFFAOYSA-N
XLogP0.83
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092
1-butan-2-yl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110944473
1-ethyl-3-(1-methoxypropan-2-yl)-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782949
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236935
1-ethyl-3-(3-methylbutan-2-yl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111001500
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237371
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236843
1-amino-3-(1-methoxypropan-2-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 104884764
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111653214
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318315
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236226

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (CID 111236764) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCCN(C)CC1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is TWPBXAIUTSNORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5O.HI/c1-5-16-15(18-14(2)13-21-4)17-7-10-20-9-6-8-19(3)11-12-20;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 427.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111236764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).