1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C16H30IN5O — CID 111965164

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C16H29N5O.HI/c1-3-17-16(19-13-15-7-12-22-20-15)18-8-4-9-21-10-5-14(2)6-11-21;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDHIQOJRMAMIERA-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.47
Rot. Bonds7

About 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111965164) has the molecular formula C16H30IN5O and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID111965164
Molecular FormulaC16H30IN5O
Molecular Weight435.35 g/mol
Exact Mass435.15
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCCCN1CCC(C)CC1.I
InChIInChI=1S/C16H29N5O.HI/c1-3-17-16(19-13-15-7-12-22-20-15)18-8-4-9-21-10-5-14(2)6-11-21;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H2,17,18,19);1H
InChIKeyDHIQOJRMAMIERA-UHFFFAOYSA-N
XLogP2.47
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.47
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

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111387919
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258880
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-pentylguanidine
CID 111964181
2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387059
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033
2-[(2-ethoxy-4-pyridinyl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386806
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839628
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387231
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111387229
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111388118

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 111965164) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccon1)NCCCN1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DHIQOJRMAMIERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.HI/c1-3-17-16(19-13-15-7-12-22-20-15)18-8-4-9-21-10-5-14(2)6-11-21;/h7,12,14H,3-6,8-11,13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111965164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).