(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone

C21H25N3O4 — CID 47056683

IUPAC(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(C)c3cccc([N+](=O)[O-])c3)CC2)ccc1C
InChIInChI=1S/C21H25N3O4/c1-15-7-8-18(14-20(15)28-3)21(25)23-11-9-22(10-12-23)16(2)17-5-4-6-19(13-17)24(26)27/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyKDQDUPUMBHMRRV-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.43
Rot. Bonds5

About (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone

(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 47056683) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
PubChem CID47056683
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(C(C)c3cccc([N+](=O)[O-])c3)CC2)ccc1C
InChIInChI=1S/C21H25N3O4/c1-15-7-8-18(14-20(15)28-3)21(25)23-11-9-22(10-12-23)16(2)17-5-4-6-19(13-17)24(26)27/h4-8,13-14,16H,9-12H2,1-3H3
InChIKeyKDQDUPUMBHMRRV-UHFFFAOYSA-N
XLogP3.43
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.43
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-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 47049545
(2S)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 124686905
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-[(2-methoxy-5-methylphenyl)methyl]-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8997779
1-(3,4-dimethylphenyl)sulfonyl-4-[(1S)-1-(3-nitrophenyl)ethyl]piperazine
CID 8691340
1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119736818
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
(6-fluoro-3-pyridinyl)-[4-[(1R)-1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 96568758
2-[2-methoxy-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenoxy]-N-propan-2-ylacetamide
CID 55781175
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone (CID 47056683) is (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(C(C)c3cccc([N+](=O)[O-])c3)CC2)ccc1C.
What is the InChIKey of (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone?
The InChIKey is KDQDUPUMBHMRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-7-8-18(14-20(15)28-3)21(25)23-11-9-22(10-12-23)16(2)17-5-4-6-19(13-17)24(26)27/h4-8,13-14,16H,9-12H2,1-3H3.
What are the key properties of (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone?
(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 383.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 47056683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).