4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline

C15H23N3O3 — CID 62657724

IUPAC4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCC2CCCCN2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-21-13-7-8-14(15(10-13)18(19)20)16-11-12-6-4-5-9-17(12)2/h7-8,10,12,16H,3-6,9,11H2,1-2H3
InChIKeyCRWRSBSWVNCBQE-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.89
Rot. Bonds6

About 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline

4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline (PubChem CID 62657724) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
PubChem CID62657724
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline
SMILESCCOc1ccc(NCC2CCCCN2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H23N3O3/c1-3-21-13-7-8-14(15(10-13)18(19)20)16-11-12-6-4-5-9-17(12)2/h7-8,10,12,16H,3-6,9,11H2,1-2H3
InChIKeyCRWRSBSWVNCBQE-UHFFFAOYSA-N
XLogP2.89
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2R)-1-methylpiperidin-2-yl]methylamino]-3-nitrophenyl]carbamic acid
CID 69260982
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922
4-ethoxy-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82835137
3-[(1-methylpiperidin-2-yl)methylamino]-4-nitrobenzamide
CID 82991901
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
2-(4-ethoxy-2-nitroanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828011
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline (CID 62657724) is 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline is CCOc1ccc(NCC2CCCCN2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline?
The InChIKey is CRWRSBSWVNCBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-21-13-7-8-14(15(10-13)18(19)20)16-11-12-6-4-5-9-17(12)2/h7-8,10,12,16H,3-6,9,11H2,1-2H3.
What are the key properties of 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline?
4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline has a molecular weight of 293.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(1-methylpiperidin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62657724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).