ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate

C26H36N2O4 — CID 77237917

IUPACethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
SMILESCCCC1CN(CCCNc2ccc(CC(OC)C(=O)OCC)cc2)c2ccccc2O1
InChIInChI=1S/C26H36N2O4/c1-4-9-22-19-28(23-10-6-7-11-24(23)32-22)17-8-16-27-21-14-12-20(13-15-21)18-25(30-3)26(29)31-5-2/h6-7,10-15,22,25,27H,4-5,8-9,16-19H2,1-3H3
InChIKeyIHDXFHXPXCQRJW-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.68
Rot. Bonds12

About ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate

ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate (PubChem CID 77237917) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
PubChem CID77237917
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nameethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate
SMILESCCCC1CN(CCCNc2ccc(CC(OC)C(=O)OCC)cc2)c2ccccc2O1
InChIInChI=1S/C26H36N2O4/c1-4-9-22-19-28(23-10-6-7-11-24(23)32-22)17-8-16-27-21-14-12-20(13-15-21)18-25(30-3)26(29)31-5-2/h6-7,10-15,22,25,27H,4-5,8-9,16-19H2,1-3H3
InChIKeyIHDXFHXPXCQRJW-UHFFFAOYSA-N
XLogP4.68
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate?
The IUPAC name of ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate (CID 77237917) is ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate?
The canonical SMILES for ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate is CCCC1CN(CCCNc2ccc(CC(OC)C(=O)OCC)cc2)c2ccccc2O1.
What is the InChIKey of ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate?
The InChIKey is IHDXFHXPXCQRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-4-9-22-19-28(23-10-6-7-11-24(23)32-22)17-8-16-27-21-14-12-20(13-15-21)18-25(30-3)26(29)31-5-2/h6-7,10-15,22,25,27H,4-5,8-9,16-19H2,1-3H3.
What are the key properties of ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate?
ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate has a molecular weight of 440.58 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-3-[4-[3-(2-propyl-2,3-dihydro-1,4-benzoxazin-4-yl)propylamino]phenyl]propanoate is sourced from PubChem (CID 77237917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).