1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine

C18H39N5O — CID 111652150

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCN(C)CCCOC
InChIInChI=1S/C18H39N5O/c1-5-17(23-12-7-8-13-23)16-21-18(19-6-2)20-10-14-22(3)11-9-15-24-4/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyPNVNRPYHYYAMRR-UHFFFAOYSA-N
MW341.54 g/mol
LogP1.38
Rot. Bonds12

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111652150) has the molecular formula C18H39N5O and a molecular weight of 341.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111652150
Molecular FormulaC18H39N5O
Molecular Weight341.54 g/mol
Exact Mass341.32
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CC(CC)N1CCCC1)NCCN(C)CCCOC
InChIInChI=1S/C18H39N5O/c1-5-17(23-12-7-8-13-23)16-21-18(19-6-2)20-10-14-22(3)11-9-15-24-4/h17H,5-16H2,1-4H3,(H2,19,20,21)
InChIKeyPNVNRPYHYYAMRR-UHFFFAOYSA-N
XLogP1.38
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 51.38
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-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111652426
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111652857
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111652146
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111653673
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111653214
1-(4-ethoxybutyl)-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111944330
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935563
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111345869
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111392831
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111653302
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651147
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine (CID 111652150) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CC(CC)N1CCCC1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is PNVNRPYHYYAMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N5O/c1-5-17(23-12-7-8-13-23)16-21-18(19-6-2)20-10-14-22(3)11-9-15-24-4/h17H,5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 341.54 g/mol, XLogP of 1.38, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).