(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C20H23N3O3 — CID 41418666

IUPAC(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-16-15-18(7-8-19(16)23(25)26)20(24)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyBWNWQOPYOIOIMA-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.90
Rot. Bonds5

About (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 41418666) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID41418666
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O3/c1-16-15-18(7-8-19(16)23(25)26)20(24)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3
InChIKeyBWNWQOPYOIOIMA-UHFFFAOYSA-N
XLogP2.90
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
N-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]benzamide
CID 48851794
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
N-[4-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]acetamide
CID 41418625

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 41418666) is (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cc1cc(C(=O)N2CCN(CCc3ccccc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is BWNWQOPYOIOIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-16-15-18(7-8-19(16)23(25)26)20(24)22-13-11-21(12-14-22)10-9-17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 41418666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).