2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

C23H41N5O2 — CID 111314666

IUPAC2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H41N5O2/c1-6-24-22(26-19-23(2,3)28-13-16-29-17-14-28)25-18-20-8-10-21(11-9-20)30-15-7-12-27(4)5/h8-11H,6-7,12-19H2,1-5H3,(H2,24,25,26)
InChIKeyTUTYMUZVLVFGSR-UHFFFAOYSA-N
MW419.61 g/mol
LogP2.18
Rot. Bonds11

About 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine

2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111314666) has the molecular formula C23H41N5O2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111314666
Molecular FormulaC23H41N5O2
Molecular Weight419.61 g/mol
Exact Mass419.33
IUPAC Name2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C23H41N5O2/c1-6-24-22(26-19-23(2,3)28-13-16-29-17-14-28)25-18-20-8-10-21(11-9-20)30-15-7-12-27(4)5/h8-11H,6-7,12-19H2,1-5H3,(H2,24,25,26)
InChIKeyTUTYMUZVLVFGSR-UHFFFAOYSA-N
XLogP2.18
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 52.18
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-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314454
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111315144
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315636
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663751
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111251656
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111313785
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111314773
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314096
4-[[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111314039
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111320725
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660650

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111314666) is 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(OCCCN(C)C)cc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is TUTYMUZVLVFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O2/c1-6-24-22(26-19-23(2,3)28-13-16-29-17-14-28)25-18-20-8-10-21(11-9-20)30-15-7-12-27(4)5/h8-11H,6-7,12-19H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 419.61 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111314666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).