4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

C22H27N5O4 — CID 111493582

IUPAC4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-17(28)25-11-13-26(14-12-25)22(24-16-19-5-9-21(31-2)10-6-19)23-15-18-3-7-20(8-4-18)27(29)30/h3-10H,11-16H2,1-2H3,(H,23,24)
InChIKeyXMLJILULAHHRAX-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.41
Rot. Bonds6

About 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 111493582) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID111493582
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCOc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C22H27N5O4/c1-17(28)25-11-13-26(14-12-25)22(24-16-19-5-9-21(31-2)10-6-19)23-15-18-3-7-20(8-4-18)27(29)30/h3-10H,11-16H2,1-2H3,(H,23,24)
InChIKeyXMLJILULAHHRAX-UHFFFAOYSA-N
XLogP2.41
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

N-(2-methoxyethyl)-4-(4-methoxyphenyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111541420
N'-benzyl-4-(furan-2-carbonyl)-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 111168249
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
CID 110963289
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-propylguanidine
CID 111768899
2-[(4-methoxyphenyl)methyl]-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111182569
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
N'-benzyl-N-[(4-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111206149
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-(4-hydroxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111978938

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 111493582) is 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is COc1ccc(C/N=C(\NCc2ccc([N+](=O)[O-])cc2)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is XMLJILULAHHRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-17(28)25-11-13-26(14-12-25)22(24-16-19-5-9-21(31-2)10-6-19)23-15-18-3-7-20(8-4-18)27(29)30/h3-10H,11-16H2,1-2H3,(H,23,24).
What are the key properties of 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 425.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N'-[(4-methoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111493582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).