1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine

C23H30N4O3 — CID 111620282

IUPAC1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H30N4O3/c1-3-24-23(25-15-18-8-12-21(13-9-18)27(28)29)26-16-20-5-4-14-30-22(20)19-10-6-17(2)7-11-19/h6-13,20,22H,3-5,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyFMZXTTOMWYMVKD-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.13
Rot. Bonds7

About 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine

1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine (PubChem CID 111620282) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
PubChem CID111620282
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1
InChIInChI=1S/C23H30N4O3/c1-3-24-23(25-15-18-8-12-21(13-9-18)27(28)29)26-16-20-5-4-14-30-22(20)19-10-6-17(2)7-11-19/h6-13,20,22H,3-5,14-16H2,1-2H3,(H2,24,25,26)
InChIKeyFMZXTTOMWYMVKD-UHFFFAOYSA-N
XLogP4.13
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111983571
4-[[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111619672
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111620452
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237
N-ethyl-2-[[ethylamino-[[2-(4-methylphenyl)oxan-3-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111619883
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111619919
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621
2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111620522

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine (CID 111620282) is 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCC1CCCOC1c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is FMZXTTOMWYMVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-24-23(25-15-18-8-12-21(13-9-18)27(28)29)26-16-20-5-4-14-30-22(20)19-10-6-17(2)7-11-19/h6-13,20,22H,3-5,14-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine?
1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 410.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]-2-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111620282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).