[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone

C25H30N4O4 — CID 55794212

IUPAC[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C2)c1
InChIInChI=1S/C25H30N4O4/c1-18-13-19(2)15-21(14-18)25(31)28-8-4-5-20(17-28)24(30)27-11-9-26(10-12-27)22-6-3-7-23(16-22)29(32)33/h3,6-7,13-16,20H,4-5,8-12,17H2,1-2H3
InChIKeyBAWPYMQKGCVOSS-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.41
Rot. Bonds4

About [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone

[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55794212) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55794212
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C2)c1
InChIInChI=1S/C25H30N4O4/c1-18-13-19(2)15-21(14-18)25(31)28-8-4-5-20(17-28)24(30)27-11-9-26(10-12-27)22-6-3-7-23(16-22)29(32)33/h3,6-7,13-16,20H,4-5,8-12,17H2,1-2H3
InChIKeyBAWPYMQKGCVOSS-UHFFFAOYSA-N
XLogP3.41
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.41
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

[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55633559
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 55792197
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
3,4-dihydro-1H-isoquinolin-2-yl-[(3S)-1-(3-nitrobenzoyl)piperidin-3-yl]methanone
CID 1423174
(3S,4S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952489
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]methanone
CID 55852432
1-(3-nitrophenyl)pyrrolidine
CID 698267
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
(2S)-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365375

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone (CID 55794212) is [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)N3CCN(c4cccc([N+](=O)[O-])c4)CC3)C2)c1.
What is the InChIKey of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is BAWPYMQKGCVOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-18-13-19(2)15-21(14-18)25(31)28-8-4-5-20(17-28)24(30)27-11-9-26(10-12-27)22-6-3-7-23(16-22)29(32)33/h3,6-7,13-16,20H,4-5,8-12,17H2,1-2H3.
What are the key properties of [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 450.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylbenzoyl)piperidin-3-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55794212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).