4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one

C23H24N4O5 — CID 30342488

IUPAC4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESCc1ccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O5/c1-16-6-7-17(14-20(16)27(30)31)23(29)26-12-10-25(11-13-26)9-8-24-19-15-22(28)32-21-5-3-2-4-18(19)21/h2-7,14-15,24H,8-13H2,1H3
InChIKeyKFEUYQXMOHRBCT-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.88
Rot. Bonds6

About 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one

4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (PubChem CID 30342488) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
PubChem CID30342488
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
SMILESCc1ccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O5/c1-16-6-7-17(14-20(16)27(30)31)23(29)26-12-10-25(11-13-26)9-8-24-19-15-22(28)32-21-5-3-2-4-18(19)21/h2-7,14-15,24H,8-13H2,1H3
InChIKeyKFEUYQXMOHRBCT-UHFFFAOYSA-N
XLogP2.88
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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-methylbenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342397
4-[2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342464
4-[2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342538
4-[2-[4-(2-iodobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342449
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
4-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethylamino]chromen-2-one
CID 30342674
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 32528473
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
4-[2-(4-acetylpiperazin-1-yl)ethylamino]-3-nitrobenzamide
CID 60502670
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The IUPAC name of 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one (CID 30342488) is 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The canonical SMILES for 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is Cc1ccc(C(=O)N2CCN(CCNc3cc(=O)oc4ccccc34)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
The InChIKey is KFEUYQXMOHRBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-16-6-7-17(14-20(16)27(30)31)23(29)26-12-10-25(11-13-26)9-8-24-19-15-22(28)32-21-5-3-2-4-18(19)21/h2-7,14-15,24H,8-13H2,1H3.
What are the key properties of 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one?
4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one has a molecular weight of 436.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethylamino]chromen-2-one is sourced from PubChem (CID 30342488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).