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

C18H29N5O4 — CID 111657528

IUPAC1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C18H29N5O4/c1-3-19-17(20-12-15-6-4-5-7-16(15)23(25)26)21-13-18(2,24)14-22-8-10-27-11-9-22/h4-7,24H,3,8-14H2,1-2H3,(H2,19,20,21)
InChIKeyXWSIEXUYCVNXQS-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.73
Rot. Bonds8

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

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine (PubChem CID 111657528) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
PubChem CID111657528
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)CN1CCOCC1
InChIInChI=1S/C18H29N5O4/c1-3-19-17(20-12-15-6-4-5-7-16(15)23(25)26)21-13-18(2,24)14-22-8-10-27-11-9-22/h4-7,24H,3,8-14H2,1-2H3,(H2,19,20,21)
InChIKeyXWSIEXUYCVNXQS-UHFFFAOYSA-N
XLogP0.73
TPSA112.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658458
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111658040
2-[[2-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111987858
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111658049
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111657929
1-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 136920718
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111657724
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[(2-nitrophenyl)methyl]guanidine
CID 111671694
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111654148
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658655
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111657741
1-ethyl-2-[(2-nitrophenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415665

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine (CID 111657528) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1[N+](=O)[O-])NCC(C)(O)CN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
The InChIKey is XWSIEXUYCVNXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-3-19-17(20-12-15-6-4-5-7-16(15)23(25)26)21-13-18(2,24)14-22-8-10-27-11-9-22/h4-7,24H,3,8-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine has a molecular weight of 379.46 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111657528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).