2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine

C23H40N4O3 — CID 111575109

IUPAC2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCCN1CCOCC1
InChIInChI=1S/C23H40N4O3/c1-4-24-23(25-12-6-7-14-27-15-17-29-18-16-27)26-13-8-9-20-10-11-21(28-3)22(19-20)30-5-2/h10-11,19H,4-9,12-18H2,1-3H3,(H2,24,25,26)
InChIKeyCSNDPENMLQMECC-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.69
Rot. Bonds13

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111575109) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111575109
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCCN1CCOCC1
InChIInChI=1S/C23H40N4O3/c1-4-24-23(25-12-6-7-14-27-15-17-29-18-16-27)26-13-8-9-20-10-11-21(28-3)22(19-20)30-5-2/h10-11,19H,4-9,12-18H2,1-3H3,(H2,24,25,26)
InChIKeyCSNDPENMLQMECC-UHFFFAOYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.69
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'}

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111590047
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972573
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-[3-(dimethylamino)propyl]-2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111574746
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111245884
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111245875
3-[[N'-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111574083
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111574418
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111214260
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111575109) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)NCCCCN1CCOCC1.
What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is CSNDPENMLQMECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-4-24-23(25-12-6-7-14-27-15-17-29-18-16-27)26-13-8-9-20-10-11-21(28-3)22(19-20)30-5-2/h10-11,19H,4-9,12-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine?
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111575109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).