1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C20H32N4O2 — CID 111928725

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCOc1c(C)cccc1C
InChIInChI=1S/C20H32N4O2/c1-4-21-20(23-15-18(25)24-12-5-6-13-24)22-11-8-14-26-19-16(2)9-7-10-17(19)3/h7,9-10H,4-6,8,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyKKQNVCMCIFLJKC-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.25
Rot. Bonds8

About 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111928725) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111928725
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCCOc1c(C)cccc1C
InChIInChI=1S/C20H32N4O2/c1-4-21-20(23-15-18(25)24-12-5-6-13-24)22-11-8-14-26-19-16(2)9-7-10-17(19)3/h7,9-10H,4-6,8,11-15H2,1-3H3,(H2,21,22,23)
InChIKeyKKQNVCMCIFLJKC-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.25
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'}

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Related Compounds

1-ethyl-3-[2-(3-methylphenoxy)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111366773
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(5-phenylpentyl)guanidine
CID 111929397
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-ethyl-3-[2-(N-ethyl-2-methylanilino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929461
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 111928678
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
4-bromo-N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111929179
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
1-ethyl-3-(3-methoxypropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110974660

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111928725) is 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCCOc1c(C)cccc1C.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is KKQNVCMCIFLJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-4-21-20(23-15-18(25)24-12-5-6-13-24)22-11-8-14-26-19-16(2)9-7-10-17(19)3/h7,9-10H,4-6,8,11-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111928725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).