[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C21H23ClN4O4 — CID 26365758

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O4/c22-16-2-1-3-17(14-16)23-6-8-25(9-7-23)21(27)19-15-18(26(28)29)4-5-20(19)24-10-12-30-13-11-24/h1-5,14-15H,6-13H2
InChIKeyLMTIBCIPVVPFGB-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.05
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 26365758) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID26365758
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H23ClN4O4/c22-16-2-1-3-17(14-16)23-6-8-25(9-7-23)21(27)19-15-18(26(28)29)4-5-20(19)24-10-12-30-13-11-24/h1-5,14-15H,6-13H2
InChIKeyLMTIBCIPVVPFGB-UHFFFAOYSA-N
XLogP3.05
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.05
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-(2-{4-[(3,4-Dichlorophenyl)sulfonyl]-1-piperazinyl}-5-nitrobenzoyl)morpholine
CID 2941894
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
4-chloro-N-[2-(4-morpholinyl)ethyl]-2-nitrobenzamide
CID 743667
(4-Chlorophenyl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2891495
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-[2-(4-morpholinyl)ethyl]-2-[(3-nitrobenzoyl)amino]benzamide
CID 2944373
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
2-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 11156047
Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-
CID 11396919
(2-Morpholino-5-nitrophenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 29297108
(4-(4-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580261
(2-Morpholino-5-nitrophenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580262

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 26365758) is [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is LMTIBCIPVVPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c22-16-2-1-3-17(14-16)23-6-8-25(9-7-23)21(27)19-15-18(26(28)29)4-5-20(19)24-10-12-30-13-11-24/h1-5,14-15H,6-13H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 430.89 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 26365758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).