1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C25H42N4O3 — CID 111642612

IUPAC1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOCC1CCOCC1
InChIInChI=1S/C25H42N4O3/c1-3-26-25(27-13-6-16-32-20-21-11-17-31-18-12-21)28-19-24(29-14-4-5-15-29)22-7-9-23(30-2)10-8-22/h7-10,21,24H,3-6,11-20H2,1-2H3,(H2,26,27,28)
InChIKeyRGSGHCIOBAEKBK-UHFFFAOYSA-N
MW446.64 g/mol
LogP3.22
Rot. Bonds12

About 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642612) has the molecular formula C25H42N4O3 and a molecular weight of 446.64 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642612
Molecular FormulaC25H42N4O3
Molecular Weight446.64 g/mol
Exact Mass446.33
IUPAC Name1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOCC1CCOCC1
InChIInChI=1S/C25H42N4O3/c1-3-26-25(27-13-6-16-32-20-21-11-17-31-18-12-21)28-19-24(29-14-4-5-15-29)22-7-9-23(30-2)10-8-22/h7-10,21,24H,3-6,11-20H2,1-2H3,(H2,26,27,28)
InChIKeyRGSGHCIOBAEKBK-UHFFFAOYSA-N
XLogP3.22
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642609
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine
CID 111246809
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111291862
1-ethyl-2-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972454
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246808
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111604771
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111292063
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111987083
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646390
1-(2-cyclopropylethyl)-3-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111604770
1,3-diethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 102555662
1-ethyl-3-(2-hydroxyethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111291653

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642612) is 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCCOCC1CCOCC1.
What is the InChIKey of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is RGSGHCIOBAEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3/c1-3-26-25(27-13-6-16-32-20-21-11-17-31-18-12-21)28-19-24(29-14-4-5-15-29)22-7-9-23(30-2)10-8-22/h7-10,21,24H,3-6,11-20H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 446.64 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).