2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid

C17H24N2O6 — CID 139945683

IUPAC2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid
SMILESCCc1c(OC)c(OCC2CCN(C)CC2)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H24N2O6/c1-4-12-15(17(20)21)13(19(22)23)9-14(16(12)24-3)25-10-11-5-7-18(2)8-6-11/h9,11H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyCITXAQXFTJZZDP-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.58
Rot. Bonds7

About 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid

2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid (PubChem CID 139945683) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid
PubChem CID139945683
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid
SMILESCCc1c(OC)c(OCC2CCN(C)CC2)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C17H24N2O6/c1-4-12-15(17(20)21)13(19(22)23)9-14(16(12)24-3)25-10-11-5-7-18(2)8-6-11/h9,11H,4-8,10H2,1-3H3,(H,20,21)
InChIKeyCITXAQXFTJZZDP-UHFFFAOYSA-N
XLogP2.58
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.58
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'}

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Related Compounds

4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
1-(2-ethyl-3-methoxy-4-nitrophenyl)-4-methylpiperazine
CID 155572522
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]methyl]piperidine
CID 22249451
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
CID 66940640
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
4-[(4-chloro-2-ethylphenoxy)methyl]-1-methylpiperidine;ethane
CID 143666320
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 170334501
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid?
The IUPAC name of 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid (CID 139945683) is 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid is CCc1c(OC)c(OCC2CCN(C)CC2)cc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid?
The InChIKey is CITXAQXFTJZZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-4-12-15(17(20)21)13(19(22)23)9-14(16(12)24-3)25-10-11-5-7-18(2)8-6-11/h9,11H,4-8,10H2,1-3H3,(H,20,21).
What are the key properties of 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid?
2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid has a molecular weight of 352.39 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]-6-nitrobenzoic acid is sourced from PubChem (CID 139945683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).