2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine

C19H28N4O3 — CID 110018405

IUPAC2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)c1
InChIInChI=1S/C19H28N4O3/c1-3-25-15-7-8-17(26-4-2)16(10-15)22-19(20)21-11-13-9-18(24)23(12-13)14-5-6-14/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H3,20,21,22)
InChIKeyJKOMQZFLFJZVKN-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.22
Rot. Bonds8

About 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine

2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine (PubChem CID 110018405) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
PubChem CID110018405
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)c1
InChIInChI=1S/C19H28N4O3/c1-3-25-15-7-8-17(26-4-2)16(10-15)22-19(20)21-11-13-9-18(24)23(12-13)14-5-6-14/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H3,20,21,22)
InChIKeyJKOMQZFLFJZVKN-UHFFFAOYSA-N
XLogP2.22
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(3-chloro-4-methoxyphenyl)-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110018388
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110018448
1-(2,5-diethoxyphenyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111092638
1-tert-butyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018474
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 118775141
1-(2,5-diethoxyphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036564
1-butan-2-yl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110017728
1-cycloheptyl-2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]guanidine
CID 110018397
1-(2,5-diethoxyphenyl)-2-[3-(2,6-dimethylmorpholin-4-yl)propyl]guanidine
CID 111040745
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111096534
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The IUPAC name of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine (CID 110018405) is 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The canonical SMILES for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CC2CC(=O)N(C3CC3)C2)c1.
What is the InChIKey of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
The InChIKey is JKOMQZFLFJZVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-3-25-15-7-8-17(26-4-2)16(10-15)22-19(20)21-11-13-9-18(24)23(12-13)14-5-6-14/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine?
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine has a molecular weight of 360.46 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-(2,5-diethoxyphenyl)guanidine is sourced from PubChem (CID 110018405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).