N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

C22H28N6O3 — CID 111541254

IUPACN'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H28N6O3/c29-28(30)19-8-6-18(7-9-19)16-24-22(25-17-20-4-3-15-31-20)27-13-11-26(12-14-27)21-5-1-2-10-23-21/h1-2,5-10,20H,3-4,11-17H2,(H,24,25)
InChIKeyRPUJVRBMENRSBU-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.44
Rot. Bonds6

About N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111541254) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111541254
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESO=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C22H28N6O3/c29-28(30)19-8-6-18(7-9-19)16-24-22(25-17-20-4-3-15-31-20)27-13-11-26(12-14-27)21-5-1-2-10-23-21/h1-2,5-10,20H,3-4,11-17H2,(H,24,25)
InChIKeyRPUJVRBMENRSBU-UHFFFAOYSA-N
XLogP2.44
TPSA96.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
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

N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221570
4-hydroxy-N'-[(4-nitrophenyl)methyl]-N-(oxan-2-ylmethyl)piperidine-1-carboximidamide
CID 110021033
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111541252
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-(pyridin-2-ylmethyl)guanidine
CID 110020562
ethyl 1-[N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111538873
4-oxo-N-(oxolan-2-ylmethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 3248343
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
1-[(2-chlorophenyl)methyl]-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111540062
1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
N-ethyl-4-[[[ethylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]methyl]benzamide
CID 111221135
2-[(4-nitrophenyl)methyl]-1-(oxan-2-ylmethyl)-3-prop-2-enylguanidine;hydroiodide
CID 110020583
1-(3-methylbutyl)-2-[(4-nitrophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111494980

Frequently Asked Questions

What is the IUPAC name of N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111541254) is N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is O=[N+]([O-])c1ccc(C/N=C(\NCC2CCCO2)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is RPUJVRBMENRSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c29-28(30)19-8-6-18(7-9-19)16-24-22(25-17-20-4-3-15-31-20)27-13-11-26(12-14-27)21-5-1-2-10-23-21/h1-2,5-10,20H,3-4,11-17H2,(H,24,25).
What are the key properties of N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 424.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-nitrophenyl)methyl]-N-(oxolan-2-ylmethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111541254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).