4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

C22H27N5O3 — CID 111186318

IUPAC4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H27N5O3/c1-17(2)15-23-22(24-16-18-7-9-19(10-8-18)27(29)30)26-13-11-25(12-14-26)20-5-3-4-6-21(20)28/h3-10,28H,1,11-16H2,2H3,(H,23,24)
InChIKeyUETJNOIQCTZTLO-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.14
Rot. Bonds6

About 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111186318) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111186318
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESC=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C22H27N5O3/c1-17(2)15-23-22(24-16-18-7-9-19(10-8-18)27(29)30)26-13-11-25(12-14-26)20-5-3-4-6-21(20)28/h3-10,28H,1,11-16H2,2H3,(H,23,24)
InChIKeyUETJNOIQCTZTLO-UHFFFAOYSA-N
XLogP3.14
TPSA94.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.14
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': 'isolated_alkene', '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

methyl 1-[N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254410
N,N-dimethyl-2-[[N-[(4-nitrophenyl)methyl]-C-pyrrolidin-1-ylcarbonimidoyl]amino]acetamide
CID 111546449
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111493582
N'-[(4-nitrophenyl)methyl]-N-prop-2-enyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221570
N-ethyl-4-(2-hydroxyphenyl)-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]piperazine-1-carboximidamide
CID 111185972
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
N'-[(4-nitrophenyl)methyl]-4-pyrimidin-2-yl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111206923
N-ethyl-4-(furan-2-carbonyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111167037

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111186318) is 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is C=C(C)CN/C(=N\Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is UETJNOIQCTZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-17(2)15-23-22(24-16-18-7-9-19(10-8-18)27(29)30)26-13-11-25(12-14-26)20-5-3-4-6-21(20)28/h3-10,28H,1,11-16H2,2H3,(H,23,24).
What are the key properties of 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 409.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N-(2-methylprop-2-enyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111186318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).