methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate

C14H20N2O6 — CID 127266744

IUPACmethyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
SMILESCOCCOCCCNc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-20-9-10-22-8-4-7-15-13-11(14(17)21-2)5-3-6-12(13)16(18)19/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyFEQILDSKWMVSDL-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.85
Rot. Bonds10

About methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate

methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate (PubChem CID 127266744) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
PubChem CID127266744
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namemethyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate
SMILESCOCCOCCCNc1c(C(=O)OC)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-20-9-10-22-8-4-7-15-13-11(14(17)21-2)5-3-6-12(13)16(18)19/h3,5-6,15H,4,7-10H2,1-2H3
InChIKeyFEQILDSKWMVSDL-UHFFFAOYSA-N
XLogP1.85
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-nitrobenzoic acid
CID 115932386
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(5-methoxypentyl)-2-methyl-6-nitroaniline
CID 113230154
5-fluoro-N-[3-(2-methoxyethoxy)propyl]-2-nitroaniline
CID 107302311
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-nitro-2-(octylamino)benzoic acid
CID 115932549
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,6-dinitroaniline
CID 89114186
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate (CID 127266744) is methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate is COCCOCCCNc1c(C(=O)OC)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate?
The InChIKey is FEQILDSKWMVSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-20-9-10-22-8-4-7-15-13-11(14(17)21-2)5-3-6-12(13)16(18)19/h3,5-6,15H,4,7-10H2,1-2H3.
What are the key properties of methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate?
methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate has a molecular weight of 312.32 g/mol, XLogP of 1.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxyethoxy)propylamino]-3-nitrobenzoate is sourced from PubChem (CID 127266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).