5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole

C17H22N4O4 — CID 30149597

IUPAC5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(Cc2cc(C)no2)CC1
InChIInChI=1S/C17H22N4O4/c1-13-9-16(25-18-13)12-20-7-5-19(6-8-20)11-14-10-15(21(22)23)3-4-17(14)24-2/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyAFOMXVNFUDGKAW-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.22
Rot. Bonds6

About 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole

5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 30149597) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID30149597
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCN(Cc2cc(C)no2)CC1
InChIInChI=1S/C17H22N4O4/c1-13-9-16(25-18-13)12-20-7-5-19(6-8-20)11-14-10-15(21(22)23)3-4-17(14)24-2/h3-4,9-10H,5-8,11-12H2,1-2H3
InChIKeyAFOMXVNFUDGKAW-UHFFFAOYSA-N
XLogP2.22
TPSA84.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 33198749
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 27128068
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[1-[(2-methoxy-5-nitrophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922573
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
7,13-bis[(2-methoxy-4-nitrophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane
CID 72950986
(2-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 34555816
5-bromo-3-[(2-methoxy-5-nitrophenyl)methyl]-2-methylpyrimidin-4-one
CID 66309020

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole (CID 30149597) is 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole is COc1ccc([N+](=O)[O-])cc1CN1CCN(Cc2cc(C)no2)CC1.
What is the InChIKey of 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is AFOMXVNFUDGKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-13-9-16(25-18-13)12-20-7-5-19(6-8-20)11-14-10-15(21(22)23)3-4-17(14)24-2/h3-4,9-10H,5-8,11-12H2,1-2H3.
What are the key properties of 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole has a molecular weight of 346.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 30149597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).