1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine

C20H32N4O — CID 111172137

IUPAC1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCCC1)NC(C)CCc1ccccc1
InChIInChI=1S/C20H32N4O/c1-3-21-20(22-14-13-19(25)24-15-7-8-16-24)23-17(2)11-12-18-9-5-4-6-10-18/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyYCISIUOGAXKTCY-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.58
Rot. Bonds8

About 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine

1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111172137) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111172137
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine
SMILESCCN/C(=N\CCC(=O)N1CCCC1)NC(C)CCc1ccccc1
InChIInChI=1S/C20H32N4O/c1-3-21-20(22-14-13-19(25)24-15-7-8-16-24)23-17(2)11-12-18-9-5-4-6-10-18/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyYCISIUOGAXKTCY-UHFFFAOYSA-N
XLogP2.58
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.58
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-ethyl-3-(4-phenylbutan-2-yl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111171954
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172842
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111237031
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172193
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111172031
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propanamide;hydroiodide
CID 111172542
2-(3-ethoxypropyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172620
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172555
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine (CID 111172137) is 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine is CCN/C(=N\CCC(=O)N1CCCC1)NC(C)CCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is YCISIUOGAXKTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-21-20(22-14-13-19(25)24-15-7-8-16-24)23-17(2)11-12-18-9-5-4-6-10-18/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine?
1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 344.50 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111172137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).