1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine

C23H38N4O2 — CID 111717360

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCC(OCC)C(C)C
InChIInChI=1S/C23H38N4O2/c1-5-24-23(25-14-13-21(18(3)4)29-6-2)26-16-19-10-7-8-11-20(19)17-27-15-9-12-22(27)28/h7-8,10-11,18,21H,5-6,9,12-17H2,1-4H3,(H2,24,25,26)
InChIKeyKKTUIGJTZNPJAW-UHFFFAOYSA-N
MW402.58 g/mol
LogP3.32
Rot. Bonds11

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

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111717360) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111717360
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCC(OCC)C(C)C
InChIInChI=1S/C23H38N4O2/c1-5-24-23(25-14-13-21(18(3)4)29-6-2)26-16-19-10-7-8-11-20(19)17-27-15-9-12-22(27)28/h7-8,10-11,18,21H,5-6,9,12-17H2,1-4H3,(H2,24,25,26)
InChIKeyKKTUIGJTZNPJAW-UHFFFAOYSA-N
XLogP3.32
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 53.32
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-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225208
1-ethyl-3-(2-methoxyethyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110939405
1-(3-ethoxypropyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111221759
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883698
tert-butyl N-[2-[[N-ethyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883699
1-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004738
1-ethyl-3-(5-methylhexan-2-yl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111203127
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358419

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111717360) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CN1CCCC1=O)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is KKTUIGJTZNPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-5-24-23(25-14-13-21(18(3)4)29-6-2)26-16-19-10-7-8-11-20(19)17-27-15-9-12-22(27)28/h7-8,10-11,18,21H,5-6,9,12-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 402.58 g/mol, XLogP of 3.32, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111717360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).