(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone

C26H27N3O3 — CID 158529754

IUPAC(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc([N+](=O)[O-])c(CCc4ccccc4)c3)c2)CC1
InChIInChI=1S/C26H27N3O3/c1-27-14-16-28(17-15-27)26(30)24-9-5-8-21(19-24)22-12-13-25(29(31)32)23(18-22)11-10-20-6-3-2-4-7-20/h2-9,12-13,18-19H,10-11,14-17H2,1H3
InChIKeyHNFJLXXBJIKAPZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.43
Rot. Bonds6

About (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone

(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone (PubChem CID 158529754) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
PubChem CID158529754
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone
SMILESCN1CCN(C(=O)c2cccc(-c3ccc([N+](=O)[O-])c(CCc4ccccc4)c3)c2)CC1
InChIInChI=1S/C26H27N3O3/c1-27-14-16-28(17-15-27)26(30)24-9-5-8-21(19-24)22-12-13-25(29(31)32)23(18-22)11-10-20-6-3-2-4-7-20/h2-9,12-13,18-19H,10-11,14-17H2,1H3
InChIKeyHNFJLXXBJIKAPZ-UHFFFAOYSA-N
XLogP4.43
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.43
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-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 146772852
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
1-methyl-4-[4-nitro-3-(3-phenylpropyl)phenyl]piperazine
CID 158677970
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 39572412
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 71520035

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone (CID 158529754) is (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone is CN1CCN(C(=O)c2cccc(-c3ccc([N+](=O)[O-])c(CCc4ccccc4)c3)c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone?
The InChIKey is HNFJLXXBJIKAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-27-14-16-28(17-15-27)26(30)24-9-5-8-21(19-24)22-12-13-25(29(31)32)23(18-22)11-10-20-6-3-2-4-7-20/h2-9,12-13,18-19H,10-11,14-17H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone has a molecular weight of 429.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[3-[4-nitro-3-(2-phenylethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 158529754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).