[N-ethyl-2-(3-methoxypropyl)anilino] acetate

C14H21NO3 — CID 88838715

IUPAC[N-ethyl-2-(3-methoxypropyl)anilino] acetate
SMILESCCN(OC(C)=O)c1ccccc1CCCOC
InChIInChI=1S/C14H21NO3/c1-4-15(18-12(2)16)14-10-6-5-8-13(14)9-7-11-17-3/h5-6,8,10H,4,7,9,11H2,1-3H3
InChIKeyQHEBUGALHANUOT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.57
Rot. Bonds7

About [N-ethyl-2-(3-methoxypropyl)anilino] acetate

[N-ethyl-2-(3-methoxypropyl)anilino] acetate (PubChem CID 88838715) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is [N-ethyl-2-(3-methoxypropyl)anilino] acetate.

Molecular Properties

Compound Name[N-ethyl-2-(3-methoxypropyl)anilino] acetate
PubChem CID88838715
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name[N-ethyl-2-(3-methoxypropyl)anilino] acetate
SMILESCCN(OC(C)=O)c1ccccc1CCCOC
InChIInChI=1S/C14H21NO3/c1-4-15(18-12(2)16)14-10-6-5-8-13(14)9-7-11-17-3/h5-6,8,10H,4,7,9,11H2,1-3H3
InChIKeyQHEBUGALHANUOT-UHFFFAOYSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [N-ethyl-2-(3-methoxypropyl)anilino] acetate?
The IUPAC name of [N-ethyl-2-(3-methoxypropyl)anilino] acetate (CID 88838715) is [N-ethyl-2-(3-methoxypropyl)anilino] acetate.
What is the SMILES notation for [N-ethyl-2-(3-methoxypropyl)anilino] acetate?
The canonical SMILES for [N-ethyl-2-(3-methoxypropyl)anilino] acetate is CCN(OC(C)=O)c1ccccc1CCCOC.
What is the InChIKey of [N-ethyl-2-(3-methoxypropyl)anilino] acetate?
The InChIKey is QHEBUGALHANUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-15(18-12(2)16)14-10-6-5-8-13(14)9-7-11-17-3/h5-6,8,10H,4,7,9,11H2,1-3H3.
What are the key properties of [N-ethyl-2-(3-methoxypropyl)anilino] acetate?
[N-ethyl-2-(3-methoxypropyl)anilino] acetate has a molecular weight of 251.33 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-ethyl-2-(3-methoxypropyl)anilino] acetate is sourced from PubChem (CID 88838715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).