1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine

C22H39N5O2 — CID 111653302

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN(C)CCCOC
InChIInChI=1S/C22H39N5O2/c1-4-23-22(24-11-13-26(2)12-8-16-28-3)25-19-21(20-9-6-5-7-10-20)27-14-17-29-18-15-27/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H2,23,24,25)
InChIKeyWZMZYCQUQUNLRJ-UHFFFAOYSA-N
MW405.59 g/mol
LogP1.58
Rot. Bonds12

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine (PubChem CID 111653302) has the molecular formula C22H39N5O2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
PubChem CID111653302
Molecular FormulaC22H39N5O2
Molecular Weight405.59 g/mol
Exact Mass405.31
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN(C)CCCOC
InChIInChI=1S/C22H39N5O2/c1-4-23-22(24-11-13-26(2)12-8-16-28-3)25-19-21(20-9-6-5-7-10-20)27-14-17-29-18-15-27/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H2,23,24,25)
InChIKeyWZMZYCQUQUNLRJ-UHFFFAOYSA-N
XLogP1.58
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 51.58
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

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111653584
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-phenylpropyl)guanidine
CID 111652056
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111652426
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)guanidine
CID 111312546
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312662
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111188142
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109474837
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111236550
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304
1-tert-butyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 110965014

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine (CID 111653302) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCOCC1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine?
The InChIKey is WZMZYCQUQUNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2/c1-4-23-22(24-11-13-26(2)12-8-16-28-3)25-19-21(20-9-6-5-7-10-20)27-14-17-29-18-15-27/h5-7,9-10,21H,4,8,11-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine has a molecular weight of 405.59 g/mol, XLogP of 1.58, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-morpholin-4-yl-2-phenylethyl)guanidine is sourced from PubChem (CID 111653302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).