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

C22H26N4O4 — CID 44580260

IUPAC[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-17-2-4-18(5-3-17)23-8-10-25(11-9-23)22(27)20-16-19(26(28)29)6-7-21(20)24-12-14-30-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyUEAHPYUFKBXCRO-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.70
Rot. Bonds4

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

[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 44580260) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID44580260
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1
InChIInChI=1S/C22H26N4O4/c1-17-2-4-18(5-3-17)23-8-10-25(11-9-23)22(27)20-16-19(26(28)29)6-7-21(20)24-12-14-30-15-13-24/h2-7,16H,8-15H2,1H3
InChIKeyUEAHPYUFKBXCRO-UHFFFAOYSA-N
XLogP2.70
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.70
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': 'anil_di_alk_E(186)', '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-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
[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
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
N'-ethyl-N'-(4-methylphenyl)-2-morpholin-4-yl-5-nitrobenzohydrazide
CID 9182334
1-[2-bromo-5-(trifluoromethyl)phenyl]piperazine;[4-[2-bromo-5-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 160676351
2,5-dimethyl-N'-(2-morpholin-4-yl-5-nitrobenzoyl)-1-phenylpyrrole-3-carbohydrazide
CID 55376115
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 44580260) is [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is UEAHPYUFKBXCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-17-2-4-18(5-3-17)23-8-10-25(11-9-23)22(27)20-16-19(26(28)29)6-7-21(20)24-12-14-30-15-13-24/h2-7,16H,8-15H2,1H3.
What are the key properties of [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 410.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 44580260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).