ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate

C26H28N2O5 — CID 66875351

IUPACethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc([N+](=O)[O-])cc2CN(C)CCc2ccccc2)c1
InChIInChI=1S/C26H28N2O5/c1-3-32-26(29)17-21-10-7-11-24(16-21)33-25-13-12-23(28(30)31)18-22(25)19-27(2)15-14-20-8-5-4-6-9-20/h4-13,16,18H,3,14-15,17,19H2,1-2H3
InChIKeyPKIATRKZCKCBLJ-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.17
Rot. Bonds11

About ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate

ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate (PubChem CID 66875351) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
PubChem CID66875351
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Nameethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc([N+](=O)[O-])cc2CN(C)CCc2ccccc2)c1
InChIInChI=1S/C26H28N2O5/c1-3-32-26(29)17-21-10-7-11-24(16-21)33-25-13-12-23(28(30)31)18-22(25)19-27(2)15-14-20-8-5-4-6-9-20/h4-13,16,18H,3,14-15,17,19H2,1-2H3
InChIKeyPKIATRKZCKCBLJ-UHFFFAOYSA-N
XLogP5.17
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
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

ethyl 2-[3-[2-(aminomethyl)phenoxy]phenyl]acetate
CID 54494277
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
CID 58372833
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
N,N-dimethyl-1-[2-(3-nitrophenoxy)phenyl]methanamine
CID 132578102
ethyl 2-[3-[4-(methanesulfonamido)-2-[[methoxycarbonyl(1-phenylpropan-2-yl)amino]methyl]phenoxy]phenyl]acetate
CID 76742153
ethyl 2-[methyl-[2-(3-nitrophenoxy)ethyl]amino]acetate
CID 60611207
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate (CID 66875351) is ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate is CCOC(=O)Cc1cccc(Oc2ccc([N+](=O)[O-])cc2CN(C)CCc2ccccc2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate?
The InChIKey is PKIATRKZCKCBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-32-26(29)17-21-10-7-11-24(16-21)33-25-13-12-23(28(30)31)18-22(25)19-27(2)15-14-20-8-5-4-6-9-20/h4-13,16,18H,3,14-15,17,19H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate?
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate has a molecular weight of 448.52 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate is sourced from PubChem (CID 66875351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).