1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H29ClN4O — CID 111319468

IUPAC1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccccc1Cl
InChIInChI=1S/C23H29ClN4O/c1-3-25-23(27-17(2)20-10-4-5-11-21(20)24)26-15-18-8-6-9-19(14-18)16-28-13-7-12-22(28)29/h4-6,8-11,14,17H,3,7,12-13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyOLDSNMSUSPIRFL-UHFFFAOYSA-N
MW412.97 g/mol
LogP4.28
Rot. Bonds7

About 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111319468) has the molecular formula C23H29ClN4O and a molecular weight of 412.97 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111319468
Molecular FormulaC23H29ClN4O
Molecular Weight412.97 g/mol
Exact Mass412.20
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccccc1Cl
InChIInChI=1S/C23H29ClN4O/c1-3-25-23(27-17(2)20-10-4-5-11-21(20)24)26-15-18-8-6-9-19(14-18)16-28-13-7-12-22(28)29/h4-6,8-11,14,17H,3,7,12-13,15-16H2,1-2H3,(H2,25,26,27)
InChIKeyOLDSNMSUSPIRFL-UHFFFAOYSA-N
XLogP4.28
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.97
LogP ≤ 54.28
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-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111310414
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-ethyl-3-(6-methylheptan-2-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111172979
1-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342742
1-ethyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111382398
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985563
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111715153
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
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-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111319468) is 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NC(C)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is OLDSNMSUSPIRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O/c1-3-25-23(27-17(2)20-10-4-5-11-21(20)24)26-15-18-8-6-9-19(14-18)16-28-13-7-12-22(28)29/h4-6,8-11,14,17H,3,7,12-13,15-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 412.97 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111319468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).