2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine

C20H25N5O3 — CID 110020562

IUPAC2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCc2ccccn2)NCC2CCCCO2)cc1
InChIInChI=1S/C20H25N5O3/c26-25(27)18-9-7-16(8-10-18)13-22-20(23-14-17-5-1-3-11-21-17)24-15-19-6-2-4-12-28-19/h1,3,5,7-11,19H,2,4,6,12-15H2,(H2,22,23,24)
InChIKeyNOZTWSLOZNGTAT-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.79
Rot. Bonds7

About 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine

2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110020562) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110020562
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCc2ccccn2)NCC2CCCCO2)cc1
InChIInChI=1S/C20H25N5O3/c26-25(27)18-9-7-16(8-10-18)13-22-20(23-14-17-5-1-3-11-21-17)24-15-19-6-2-4-12-28-19/h1,3,5,7-11,19H,2,4,6,12-15H2,(H2,22,23,24)
InChIKeyNOZTWSLOZNGTAT-UHFFFAOYSA-N
XLogP2.79
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.79
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

1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 110021109
1-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111541219
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111540340
2-[(3-chlorophenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540121
1-(2-methylpropyl)-2-[(4-nitrophenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111494034
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541254
2-[(4-nitrophenyl)methyl]-1-prop-2-enyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969695
2-benzyl-1-[2-(oxolan-2-yl)ethyl]-3-(pyridin-2-ylmethyl)guanidine
CID 75532700
2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111651223
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine (CID 110020562) is 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine is O=[N+]([O-])c1ccc(C/N=C(\NCc2ccccn2)NCC2CCCCO2)cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is NOZTWSLOZNGTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-25(27)18-9-7-16(8-10-18)13-22-20(23-14-17-5-1-3-11-21-17)24-15-19-6-2-4-12-28-19/h1,3,5,7-11,19H,2,4,6,12-15H2,(H2,22,23,24).
What are the key properties of 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine?
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 383.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110020562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).