2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine

C17H27N5O3 — CID 111314912

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H27N5O3/c1-17(2,21-7-9-25-10-8-21)13-20-16(18-3)19-12-14-5-4-6-15(11-14)22(23)24/h4-6,11H,7-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyCLXBJYKVAPQQPE-UHFFFAOYSA-N
MW349.44 g/mol
LogP1.37
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111314912) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111314912
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H27N5O3/c1-17(2,21-7-9-25-10-8-21)13-20-16(18-3)19-12-14-5-4-6-15(11-14)22(23)24/h4-6,11H,7-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyCLXBJYKVAPQQPE-UHFFFAOYSA-N
XLogP1.37
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
2-methyl-2-morpholin-4-yl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 28643403
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314748
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313629
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111931700
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-propoxyphenyl)methyl]guanidine
CID 111314882
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine
CID 111003827
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111948657
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111314881
1-tert-butyl-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 110966032
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111313842

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine (CID 111314912) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is CLXBJYKVAPQQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-17(2,21-7-9-25-10-8-21)13-20-16(18-3)19-12-14-5-4-6-15(11-14)22(23)24/h4-6,11H,7-10,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 349.44 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).