(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone

C16H23N4O4+ — CID 7413761

IUPAC(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESC[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O4/c1-17-4-6-19(7-5-17)16(21)14-12-13(20(22)23)2-3-15(14)18-8-10-24-11-9-18/h2-3,12H,4-11H2,1H3/p+1
InChIKeyUSNLADLUFBRDPY-UHFFFAOYSA-O
MW335.38 g/mol
LogP-0.60
Rot. Bonds3

About (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone

(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 7413761) has the molecular formula C16H23N4O4+ and a molecular weight of 335.38 g/mol. Its IUPAC name is (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID7413761
Molecular FormulaC16H23N4O4+
Molecular Weight335.38 g/mol
Exact Mass335.17
IUPAC Name(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESC[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O4/c1-17-4-6-19(7-5-17)16(21)14-12-13(20(22)23)2-3-15(14)18-8-10-24-11-9-18/h2-3,12H,4-11H2,1H3/p+1
InChIKeyUSNLADLUFBRDPY-UHFFFAOYSA-O
XLogP-0.60
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 57445277
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
CID 55369612
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 7413761) is (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone is C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is USNLADLUFBRDPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N4O4/c1-17-4-6-19(7-5-17)16(21)14-12-13(20(22)23)2-3-15(14)18-8-10-24-11-9-18/h2-3,12H,4-11H2,1H3/p+1.
What are the key properties of (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone?
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 335.38 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 7413761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).