1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

C18H27IN4O2 — CID 111500338

IUPAC1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCN1C(=O)CCCC1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-19-18(20-12-6-9-15-7-3-2-4-8-15)21-13-14-22-16(23)10-5-11-17(22)24;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyMDWYJWUNMKCLSO-UHFFFAOYSA-N
MW458.34 g/mol
LogP1.94
Rot. Bonds7

About 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111500338) has the molecular formula C18H27IN4O2 and a molecular weight of 458.34 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111500338
Molecular FormulaC18H27IN4O2
Molecular Weight458.34 g/mol
Exact Mass458.12
IUPAC Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCN1C(=O)CCCC1=O.I
InChIInChI=1S/C18H26N4O2.HI/c1-19-18(20-12-6-9-15-7-3-2-4-8-15)21-13-14-22-16(23)10-5-11-17(22)24;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,19,20,21);1H
InChIKeyMDWYJWUNMKCLSO-UHFFFAOYSA-N
XLogP1.94
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 51.94
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111500485
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111501569
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111499832
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111501766
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
2-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199289
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198801
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199235
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[1-(2-bromophenyl)ethyl]-3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methylguanidine
CID 111500991

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111500338) is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCCN1C(=O)CCCC1=O.I.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is MDWYJWUNMKCLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.HI/c1-19-18(20-12-6-9-15-7-3-2-4-8-15)21-13-14-22-16(23)10-5-11-17(22)24;/h2-4,7-8H,5-6,9-14H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide?
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 458.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111500338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).