1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C24H31FN4O2 — CID 111382398

IUPAC1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C24H31FN4O2/c1-4-26-24(28-17(2)20-10-11-22(31-3)21(25)14-20)27-15-18-7-5-8-19(13-18)16-29-12-6-9-23(29)30/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H2,26,27,28)
InChIKeyNWVNMKVKVOSAME-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.77
Rot. Bonds8

About 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111382398) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111382398
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C24H31FN4O2/c1-4-26-24(28-17(2)20-10-11-22(31-3)21(25)14-20)27-15-18-7-5-8-19(13-18)16-29-12-6-9-23(29)30/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H2,26,27,28)
InChIKeyNWVNMKVKVOSAME-UHFFFAOYSA-N
XLogP3.77
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111319468
1-ethyl-3-(6-methylheptan-2-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111172979
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339714
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111678175
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111250240
N-ethyl-2-[3-[[[ethylamino-[1-(3-fluoro-4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111382458
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339715
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 122569948
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111681402

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111382398) is 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is NWVNMKVKVOSAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-4-26-24(28-17(2)20-10-11-22(31-3)21(25)14-20)27-15-18-7-5-8-19(13-18)16-29-12-6-9-23(29)30/h5,7-8,10-11,13-14,17H,4,6,9,12,15-16H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 426.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111382398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).