3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline

C14H21N3O3 — CID 107396329

IUPAC3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCCC(C)(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-14(20-3)8-5-9-16(10-14)12-7-4-6-11(15-2)13(12)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyXURATKYPDXECJZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.64
Rot. Bonds4

About 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline

3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline (PubChem CID 107396329) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
PubChem CID107396329
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline
SMILESCNc1cccc(N2CCCC(C)(OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-14(20-3)8-5-9-16(10-14)12-7-4-6-11(15-2)13(12)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeyXURATKYPDXECJZ-UHFFFAOYSA-N
XLogP2.64
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The IUPAC name of 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline (CID 107396329) is 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline.
What is the SMILES notation for 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The canonical SMILES for 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline is CNc1cccc(N2CCCC(C)(OC)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline?
The InChIKey is XURATKYPDXECJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(20-3)8-5-9-16(10-14)12-7-4-6-11(15-2)13(12)17(18)19/h4,6-7,15H,5,8-10H2,1-3H3.
What are the key properties of 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline?
3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-3-methylpiperidin-1-yl)-N-methyl-2-nitroaniline is sourced from PubChem (CID 107396329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).