[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone

C24H21N3O4 — CID 2862465

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H21N3O4/c28-24(23-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)23)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(29)30/h1-12,23H,13-16H2
InChIKeyLZHMDSBVLUNWER-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.18
Rot. Bonds3

About [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone

[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 2862465) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID2862465
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C24H21N3O4/c28-24(23-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)23)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(29)30/h1-12,23H,13-16H2
InChIKeyLZHMDSBVLUNWER-UHFFFAOYSA-N
XLogP4.18
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
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

2,2-dimethyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]propanamide
CID 1057849
2-methoxy-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 1057877
1-(4-ethylphenyl)-3-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]urea
CID 1058024
2-phenyl-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]cyclopropane-1-carboxamide
CID 4028565
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
3-bromo-N-[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 1057861
ethyl 4-[[4-[4-(9H-xanthene-9-carbonyl)piperazin-1-yl]phenyl]carbamoylamino]benzoate
CID 1058018
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
[5-(furan-2-yl)pyrazolidin-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 74580952
1-benzofuran-2-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2889798

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone (CID 2862465) is [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is LZHMDSBVLUNWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-24(23-19-5-1-3-7-21(19)31-22-8-4-2-6-20(22)23)26-15-13-25(14-16-26)17-9-11-18(12-10-17)27(29)30/h1-12,23H,13-16H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 415.45 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 2862465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).