1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C23H40N4O3 — CID 109491169

IUPAC1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H40N4O3/c1-6-24-23(25-15-21(17(2)3)27-10-12-29-13-11-27)26-16-22(28)19-8-7-9-20(14-19)30-18(4)5/h7-9,14,17-18,21-22,28H,6,10-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyAYYRIZQGIOJMIT-UHFFFAOYSA-N
MW420.60 g/mol
LogP2.42
Rot. Bonds10

About 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 109491169) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID109491169
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(O)c1cccc(OC(C)C)c1
InChIInChI=1S/C23H40N4O3/c1-6-24-23(25-15-21(17(2)3)27-10-12-29-13-11-27)26-16-22(28)19-8-7-9-20(14-19)30-18(4)5/h7-9,14,17-18,21-22,28H,6,10-13,15-16H2,1-5H3,(H2,24,25,26)
InChIKeyAYYRIZQGIOJMIT-UHFFFAOYSA-N
XLogP2.42
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111998747
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111998721
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109492111
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 109491674
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 109491107
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111022168
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109407912
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931642
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111997076
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491944
1-ethyl-2-(furan-2-ylmethyl)-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109492014
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006570

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 109491169) is 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(O)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is AYYRIZQGIOJMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-6-24-23(25-15-21(17(2)3)27-10-12-29-13-11-27)26-16-22(28)19-8-7-9-20(14-19)30-18(4)5/h7-9,14,17-18,21-22,28H,6,10-13,15-16H2,1-5H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 420.60 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 109491169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).