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

C24H38N4O2 — CID 111397500

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCCOC1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-2-25-24(26-14-8-16-30-22-11-4-3-5-12-22)27-18-20-9-6-10-21(17-20)19-28-15-7-13-23(28)29/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyRSGJCVXGGAVKNI-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.60
Rot. Bonds10

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

1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111397500) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111397500
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCCOC1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-2-25-24(26-14-8-16-30-22-11-4-3-5-12-22)27-18-20-9-6-10-21(17-20)19-28-15-7-13-23(28)29/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyRSGJCVXGGAVKNI-UHFFFAOYSA-N
XLogP3.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111401399
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
N-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927820
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627599
3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111397559
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147878
N-[3-[[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111397133
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111339715
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111396884
1-ethyl-3-(4-methylcyclohexyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111256231
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348361
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111397500) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CN2CCCC2=O)c1)NCCCOC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is RSGJCVXGGAVKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-2-25-24(26-14-8-16-30-22-11-4-3-5-12-22)27-18-20-9-6-10-21(17-20)19-28-15-7-13-23(28)29/h6,9-10,17,22H,2-5,7-8,11-16,18-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 414.59 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111397500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).