methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate

C14H20N2O5 — CID 63677941

IUPACmethyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H20N2O5/c1-4-8-15(10-14(17)20-3)11-6-7-12(16(18)19)13(9-11)21-5-2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeySXFLYNJTECVVDJ-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.38
Rot. Bonds8

About methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate

methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate (PubChem CID 63677941) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
PubChem CID63677941
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Namemethyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
SMILESCCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(OCC)c1
InChIInChI=1S/C14H20N2O5/c1-4-8-15(10-14(17)20-3)11-6-7-12(16(18)19)13(9-11)21-5-2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeySXFLYNJTECVVDJ-UHFFFAOYSA-N
XLogP2.38
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
methyl 2-[(5-bromo-3-nitro-2-pyridinyl)-propylamino]acetate
CID 62005759
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate?
The IUPAC name of methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate (CID 63677941) is methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate.
What is the SMILES notation for methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate?
The canonical SMILES for methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate is CCCN(CC(=O)OC)c1ccc([N+](=O)[O-])c(OCC)c1.
What is the InChIKey of methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate?
The InChIKey is SXFLYNJTECVVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-8-15(10-14(17)20-3)11-6-7-12(16(18)19)13(9-11)21-5-2/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate?
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate has a molecular weight of 296.32 g/mol, XLogP of 2.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate is sourced from PubChem (CID 63677941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).