4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide

C20H22N4O5 — CID 47049545

IUPAC4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)ccc1C
InChIInChI=1S/C20H22N4O5/c1-14-6-7-15(12-18(14)29-2)19(25)22-8-10-23(11-9-22)20(26)21-16-4-3-5-17(13-16)24(27)28/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)
InChIKeyVEQLGIQVYBLNDU-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.90
Rot. Bonds4

About 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide

4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (PubChem CID 47049545) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
PubChem CID47049545
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
SMILESCOc1cc(C(=O)N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)ccc1C
InChIInChI=1S/C20H22N4O5/c1-14-6-7-15(12-18(14)29-2)19(25)22-8-10-23(11-9-22)20(26)21-16-4-3-5-17(13-16)24(27)28/h3-7,12-13H,8-11H2,1-2H3,(H,21,26)
InChIKeyVEQLGIQVYBLNDU-UHFFFAOYSA-N
XLogP2.90
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

(3-methoxy-4-methylphenyl)-[4-[1-(3-nitrophenyl)ethyl]piperazin-1-yl]methanone
CID 47056683
N-(3-methylphenyl)-4-(3-nitrobenzoyl)piperazine-1-carboxamide
CID 49467498
4-(3-hydroxybenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 51133275
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
N-[3-[4-(3-methoxy-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 55808081
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
3-methoxy-4-methyl-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 55748732
1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119736818
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
4-[(4-ethoxyphenyl)methyl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27165112

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide (CID 47049545) is 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is COc1cc(C(=O)N2CCN(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)ccc1C.
What is the InChIKey of 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is VEQLGIQVYBLNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-14-6-7-15(12-18(14)29-2)19(25)22-8-10-23(11-9-22)20(26)21-16-4-3-5-17(13-16)24(27)28/h3-7,12-13H,8-11H2,1-2H3,(H,21,26).
What are the key properties of 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide?
4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylbenzoyl)-N-(3-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 47049545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).