2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone

C16H21ClN4O4 — CID 2867387

IUPAC2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCOCC1
InChIInChI=1S/C16H21ClN4O4/c17-14-11-13(21(23)24)1-2-15(14)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyMUXMOYHTJXZLOH-UHFFFAOYSA-N
MW368.82 g/mol
LogP1.23
Rot. Bonds4

About 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 2867387) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID2867387
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCOCC1
InChIInChI=1S/C16H21ClN4O4/c17-14-11-13(21(23)24)1-2-15(14)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2
InChIKeyMUXMOYHTJXZLOH-UHFFFAOYSA-N
XLogP1.23
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.23
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

Morpholine, 4-(2-chloro-4-nitrophenyl)-
CID 108711
1-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 2886337
2-[4-(4-Chloro-2-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 2867573
N-(2-chloro-5-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2082921
2-[4-(2-Chlorophenyl)piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877879
2-[4-(3-Chlorophenyl)piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4879872
2-[[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4965792
2-(Morpholin-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2866550
1-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2917111
1-[4-(2-Chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]ethanone
CID 2829630
N,N'-(2-chloro-1,4-phenylene)bis[2-(4-morpholinyl)acetamide]
CID 1146668
1-[4-(2-Chloro-4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 2880420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone (CID 2867387) is 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)N1CCOCC1.
What is the InChIKey of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is MUXMOYHTJXZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c17-14-11-13(21(23)24)1-2-15(14)19-5-3-18(4-6-19)12-16(22)20-7-9-25-10-8-20/h1-2,11H,3-10,12H2.
What are the key properties of 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 368.82 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2867387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).