1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide

C15H27IN4O — CID 136921930

IUPAC1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCC(=O)N1CCCCC1C)NCC.I
InChIInChI=1S/C15H26N4O.HI/c1-4-10-17-15(16-5-2)18-11-9-14(20)19-12-7-6-8-13(19)3;/h1,13H,5-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyJAHVEQGSTOBBGA-UHFFFAOYSA-N
MW406.31 g/mol
LogP1.58
Rot. Bonds5

About 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 136921930) has the molecular formula C15H27IN4O and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID136921930
Molecular FormulaC15H27IN4O
Molecular Weight406.31 g/mol
Exact Mass406.12
IUPAC Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CCC(=O)N1CCCCC1C)NCC.I
InChIInChI=1S/C15H26N4O.HI/c1-4-10-17-15(16-5-2)18-11-9-14(20)19-12-7-6-8-13(19)3;/h1,13H,5-12H2,2-3H3,(H2,16,17,18);1H
InChIKeyJAHVEQGSTOBBGA-UHFFFAOYSA-N
XLogP1.58
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126138
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenoxyethyl)guanidine
CID 111005811
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111391247
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111588614
N-tert-butyl-2-[[ethylamino-[[3-(2-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]acetamide
CID 111383460
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347896
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111260995
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926559
1-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136920988
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111183112

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide (CID 136921930) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CCC(=O)N1CCCCC1C)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is JAHVEQGSTOBBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O.HI/c1-4-10-17-15(16-5-2)18-11-9-14(20)19-12-7-6-8-13(19)3;/h1,13H,5-12H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 406.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 136921930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).