1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone

C19H24N4O4 — CID 122649150

IUPAC1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3
InChIKeyWKWXKZPFTDMEFS-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone

1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone (PubChem CID 122649150) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
PubChem CID122649150
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24N4O4/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3
InChIKeyWKWXKZPFTDMEFS-UHFFFAOYSA-N
XLogP3.54
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 159547116
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
N-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitrophenyl]-2-oxaspiro[3.3]heptan-6-amine
CID 134457688
3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexan-1-one
CID 159728341
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylacetamide
CID 126480776
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
butyl 3-[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]pyrrolidine-1-carboxylate
CID 153410652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone (CID 122649150) is 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CNc2ccc(-c3c(C)noc3C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
The InChIKey is WKWXKZPFTDMEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12-19(13(2)27-21-12)16-4-5-17(18(10-16)23(25)26)20-11-15-6-8-22(9-7-15)14(3)24/h4-5,10,15,20H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone?
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone has a molecular weight of 372.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122649150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).