1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

C20H32N4O — CID 111649042

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C20H32N4O/c1-4-21-20(23-15-19(25)24-10-6-5-7-11-24)22-9-8-18-13-16(2)12-17(3)14-18/h12-14H,4-11,15H2,1-3H3,(H2,21,22,23)
InChIKeySSHFSWCIRBXYFJ-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.41
Rot. Bonds6

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (PubChem CID 111649042) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
PubChem CID111649042
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C20H32N4O/c1-4-21-20(23-15-19(25)24-10-6-5-7-11-24)22-9-8-18-13-16(2)12-17(3)14-18/h12-14H,4-11,15H2,1-3H3,(H2,21,22,23)
InChIKeySSHFSWCIRBXYFJ-UHFFFAOYSA-N
XLogP2.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.41
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'}

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111357730
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111197240
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111169688
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111197239
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
N-[4-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111928733
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111613540
2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111648720
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111852261
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
N-cyclopropyl-2-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111649430
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine (CID 111649042) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCCC1)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
The InChIKey is SSHFSWCIRBXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-4-21-20(23-15-19(25)24-10-6-5-7-11-24)22-9-8-18-13-16(2)12-17(3)14-18/h12-14H,4-11,15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111649042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).