5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one

C14H19N3O4 — CID 64667397

IUPAC5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
SMILESCCOc1cc(NC2CCC(=O)N(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-21-13-8-10(4-6-12(13)17(19)20)15-11-5-7-14(18)16(2)9-11/h4,6,8,11,15H,3,5,7,9H2,1-2H3
InChIKeyOVRIHUYSXZHQCR-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.03
Rot. Bonds5

About 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one

5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one (PubChem CID 64667397) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
PubChem CID64667397
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
SMILESCCOc1cc(NC2CCC(=O)N(C)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-3-21-13-8-10(4-6-12(13)17(19)20)15-11-5-7-14(18)16(2)9-11/h4,6,8,11,15H,3,5,7,9H2,1-2H3
InChIKeyOVRIHUYSXZHQCR-UHFFFAOYSA-N
XLogP2.03
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.03
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-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
N-(3-ethoxy-4-nitrophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 133377605
1-methyl-5-(4-methyl-2-nitroanilino)piperidin-2-one
CID 64667803
N-(2-cyclopropylpropyl)-3-ethoxy-4-nitroaniline
CID 115677849
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
N-(2,2-dimethylcyclohexyl)-3-ethoxy-4-nitroaniline
CID 79870902
5-[(6-chloro-3-nitro-2-pyridinyl)amino]-1-methylpiperidin-2-one
CID 64669439
N-(3-methoxy-4-nitrophenyl)-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 133319923
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-3-ethoxy-4-nitroaniline
CID 99815952

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one?
The IUPAC name of 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one (CID 64667397) is 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one.
What is the SMILES notation for 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one?
The canonical SMILES for 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one is CCOc1cc(NC2CCC(=O)N(C)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one?
The InChIKey is OVRIHUYSXZHQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-3-21-13-8-10(4-6-12(13)17(19)20)15-11-5-7-14(18)16(2)9-11/h4,6,8,11,15H,3,5,7,9H2,1-2H3.
What are the key properties of 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one?
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one has a molecular weight of 293.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one is sourced from PubChem (CID 64667397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).