1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine

C18H30N4O — CID 111227205

IUPAC1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC
InChIInChI=1S/C18H30N4O/c1-3-8-20-18(19-4-2)21-14-16-6-5-7-17(13-16)15-22-9-11-23-12-10-22/h5-7,13H,3-4,8-12,14-15H2,1-2H3,(H2,19,20,21)
InChIKeyJIBRNNVLBMWCFL-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.98
Rot. Bonds7

About 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine

1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine (PubChem CID 111227205) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
PubChem CID111227205
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
SMILESCCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC
InChIInChI=1S/C18H30N4O/c1-3-8-20-18(19-4-2)21-14-16-6-5-7-17(13-16)15-22-9-11-23-12-10-22/h5-7,13H,3-4,8-12,14-15H2,1-2H3,(H2,19,20,21)
InChIKeyJIBRNNVLBMWCFL-UHFFFAOYSA-N
XLogP1.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665551
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193150
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111406934
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193149
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846464
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111187346

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine?
The IUPAC name of 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine (CID 111227205) is 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine?
The canonical SMILES for 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine is CCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC.
What is the InChIKey of 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine?
The InChIKey is JIBRNNVLBMWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-3-8-20-18(19-4-2)21-14-16-6-5-7-17(13-16)15-22-9-11-23-12-10-22/h5-7,13H,3-4,8-12,14-15H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine?
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine has a molecular weight of 318.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine is sourced from PubChem (CID 111227205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).