4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

C21H32N6O4 — CID 110963289

IUPAC4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCN2CCOCC2)CC1
InChIInChI=1S/C21H32N6O4/c1-18(28)25-9-11-26(12-10-25)21(22-7-2-8-24-13-15-31-16-14-24)23-17-19-3-5-20(6-4-19)27(29)30/h3-6H,2,7-17H2,1H3,(H,22,23)
InChIKeyYGLJOWOOMYHEQQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP0.93
Rot. Bonds7

About 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide

4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (PubChem CID 110963289) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
PubChem CID110963289
Molecular FormulaC21H32N6O4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide
SMILESCC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCN2CCOCC2)CC1
InChIInChI=1S/C21H32N6O4/c1-18(28)25-9-11-26(12-10-25)21(22-7-2-8-24-13-15-31-16-14-24)23-17-19-3-5-20(6-4-19)27(29)30/h3-6H,2,7-17H2,1H3,(H,22,23)
InChIKeyYGLJOWOOMYHEQQ-UHFFFAOYSA-N
XLogP0.93
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 110956062
1-(2-morpholin-4-ylethyl)-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111187725
2-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 136924122
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide
CID 111493600
1-[(2-methylphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111359593
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
N-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111367718
4-acetyl-N'-[(4-nitrophenyl)methyl]-N-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111493597
1-[2-(2-hydroxyethoxy)ethyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111255370
1-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111216444
1-(3-methoxypropyl)-3-(2-morpholin-4-ylethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111494457
1-(3-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005779

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide (CID 110963289) is 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is CC(=O)N1CCN(/C(=N/Cc2ccc([N+](=O)[O-])cc2)NCCCN2CCOCC2)CC1.
What is the InChIKey of 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
The InChIKey is YGLJOWOOMYHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O4/c1-18(28)25-9-11-26(12-10-25)21(22-7-2-8-24-13-15-31-16-14-24)23-17-19-3-5-20(6-4-19)27(29)30/h3-6H,2,7-17H2,1H3,(H,22,23).
What are the key properties of 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide?
4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide has a molecular weight of 432.53 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3-morpholin-4-ylpropyl)-N'-[(4-nitrophenyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 110963289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).