ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide

C17H35IN4O2 — CID 111072946

IUPACethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(N)=N/CC1CCCN1CC.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-21-13-9-10-15(21)14-20-17(18)19-12-8-6-5-7-11-16(22)23-4-2;/h15H,3-14H2,1-2H3,(H3,18,19,20);1H
InChIKeyNYEQUTZNCXUPDS-UHFFFAOYSA-N
MW454.40 g/mol
LogP2.51
Rot. Bonds11

About ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111072946) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111072946
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nameethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(N)=N/CC1CCCN1CC.I
InChIInChI=1S/C17H34N4O2.HI/c1-3-21-13-9-10-15(21)14-20-17(18)19-12-8-6-5-7-11-16(22)23-4-2;/h15H,3-14H2,1-2H3,(H3,18,19,20);1H
InChIKeyNYEQUTZNCXUPDS-UHFFFAOYSA-N
XLogP2.51
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 52.51
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

2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111816489
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111060114
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[4-(4-methylphenoxy)butyl]guanidine
CID 111060809
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(oxan-4-yloxy)propyl]guanidine
CID 111819480
1-[2-(azepan-1-yl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111057037
1-[2-(diethylsulfamoyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111804851
1-[2-[ethyl(methyl)amino]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111085782
1-(2-tert-butylsulfinylethyl)-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111811457
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[3-(4-hydroxyphenyl)propyl]guanidine;hydroiodide
CID 111816065

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide (CID 111072946) is ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(N)=N/CC1CCCN1CC.I.
What is the InChIKey of ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is NYEQUTZNCXUPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-3-21-13-9-10-15(21)14-20-17(18)19-12-8-6-5-7-11-16(22)23-4-2;/h15H,3-14H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).