1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

C22H45N5O — CID 111936689

IUPAC1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCCN1CCCC1
InChIInChI=1S/C22H45N5O/c1-4-20(5-2)21(27-15-17-28-18-16-27)19-25-22(23-6-3)24-11-7-8-12-26-13-9-10-14-26/h20-21H,4-19H2,1-3H3,(H2,23,24,25)
InChIKeyNZMYBRKWYOWVOA-UHFFFAOYSA-N
MW395.64 g/mol
LogP2.55
Rot. Bonds12

About 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111936689) has the molecular formula C22H45N5O and a molecular weight of 395.64 g/mol. Its IUPAC name is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111936689
Molecular FormulaC22H45N5O
Molecular Weight395.64 g/mol
Exact Mass395.36
IUPAC Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCCN1CCCC1
InChIInChI=1S/C22H45N5O/c1-4-20(5-2)21(27-15-17-28-18-16-27)19-25-22(23-6-3)24-11-7-8-12-26-13-9-10-14-26/h20-21H,4-19H2,1-3H3,(H2,23,24,25)
InChIKeyNZMYBRKWYOWVOA-UHFFFAOYSA-N
XLogP2.55
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111936530
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931992
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344010
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111936331
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111936492
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine
CID 111936761
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205
N-butan-2-yl-3-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111936282
2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111936689) is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCCN1CCCC1.
What is the InChIKey of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is NZMYBRKWYOWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45N5O/c1-4-20(5-2)21(27-15-17-28-18-16-27)19-25-22(23-6-3)24-11-7-8-12-26-13-9-10-14-26/h20-21H,4-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 395.64 g/mol, XLogP of 2.55, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111936689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).