1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C19H28ClFN4O — CID 111569079

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C19H28ClFN4O/c1-4-22-18(23-12-17(26)25-9-5-6-10-25)24-13-19(2,3)15-8-7-14(21)11-16(15)20/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyHBSHAVYFJNIHAX-UHFFFAOYSA-N
MW382.91 g/mol
LogP2.93
Rot. Bonds6

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111569079) has the molecular formula C19H28ClFN4O and a molecular weight of 382.91 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111569079
Molecular FormulaC19H28ClFN4O
Molecular Weight382.91 g/mol
Exact Mass382.19
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C19H28ClFN4O/c1-4-22-18(23-12-17(26)25-9-5-6-10-25)24-13-19(2,3)15-8-7-14(21)11-16(15)20/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,22,23,24)
InChIKeyHBSHAVYFJNIHAX-UHFFFAOYSA-N
XLogP2.93
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 52.93
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-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929853
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111569388
1-[2-(4-bromophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928872
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111568985
1-(2,2-dimethyl-3-phenylpropyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111619110
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111230554
3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111568993
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141
N-[2-[[N'-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111569215
1-[2-(2,6-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929139
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111569189

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111569079) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is HBSHAVYFJNIHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN4O/c1-4-22-18(23-12-17(26)25-9-5-6-10-25)24-13-19(2,3)15-8-7-14(21)11-16(15)20/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 382.91 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111569079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).