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

C23H28N4O3 — CID 142654850

IUPAC[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccccc1N1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C23H28N4O3/c1-18-4-2-3-5-22(18)25-16-14-24(15-17-25)20-10-12-26(13-11-20)23(28)19-6-8-21(9-7-19)27(29)30/h2-9,20H,10-17H2,1H3
InChIKeyUQPKOOLUQSUGNA-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.33
Rot. Bonds4

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

[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 142654850) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID142654850
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1ccccc1N1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1
InChIInChI=1S/C23H28N4O3/c1-18-4-2-3-5-22(18)25-16-14-24(15-17-25)20-10-12-26(13-11-20)23(28)19-6-8-21(9-7-19)27(29)30/h2-9,20H,10-17H2,1H3
InChIKeyUQPKOOLUQSUGNA-UHFFFAOYSA-N
XLogP3.33
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methylcyclohexyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 787175
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
1-[4-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl]phenyl]ethanone
CID 45208229
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133394293
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
(3S)-3-methyl-1-(2-methylphenyl)-4-(4-nitrobenzoyl)piperazin-2-one
CID 93322052
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 589575
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 142654850) is [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone is Cc1ccccc1N1CCN(C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1.
What is the InChIKey of [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is UQPKOOLUQSUGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-18-4-2-3-5-22(18)25-16-14-24(15-17-25)20-10-12-26(13-11-20)23(28)19-6-8-21(9-7-19)27(29)30/h2-9,20H,10-17H2,1H3.
What are the key properties of [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone?
[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 408.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 142654850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).