[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone

C16H22N4O4 — CID 2920059

IUPAC[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O4/c1-17-4-6-18(7-5-17)15-3-2-13(20(22)23)12-14(15)16(21)19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3
InChIKeySQHUXNWLXJAZGU-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.82
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone

[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 2920059) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID2920059
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1
InChIInChI=1S/C16H22N4O4/c1-17-4-6-18(7-5-17)15-3-2-13(20(22)23)12-14(15)16(21)19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3
InChIKeySQHUXNWLXJAZGU-UHFFFAOYSA-N
XLogP0.82
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 57445277
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone (CID 2920059) is [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone is CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)N2CCOCC2)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is SQHUXNWLXJAZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-17-4-6-18(7-5-17)15-3-2-13(20(22)23)12-14(15)16(21)19-8-10-24-11-9-19/h2-3,12H,4-11H2,1H3.
What are the key properties of [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone?
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 334.38 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2920059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).