methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate

C23H29N3O5 — CID 55921387

IUPACmethyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)NCc2cccc(CN3CCOCC3)c2)ccc1OC
InChIInChI=1S/C23H29N3O5/c1-29-21-7-6-18(13-20(21)22(27)30-2)15-25-23(28)24-14-17-4-3-5-19(12-17)16-26-8-10-31-11-9-26/h3-7,12-13H,8-11,14-16H2,1-2H3,(H2,24,25,28)
InChIKeyZOBCVUOFPCCNCN-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.31
Rot. Bonds8

About methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate

methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate (PubChem CID 55921387) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate
PubChem CID55921387
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)NCc2cccc(CN3CCOCC3)c2)ccc1OC
InChIInChI=1S/C23H29N3O5/c1-29-21-7-6-18(13-20(21)22(27)30-2)15-25-23(28)24-14-17-4-3-5-19(12-17)16-26-8-10-31-11-9-26/h3-7,12-13H,8-11,14-16H2,1-2H3,(H2,24,25,28)
InChIKeyZOBCVUOFPCCNCN-UHFFFAOYSA-N
XLogP2.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The IUPAC name of methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate (CID 55921387) is methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)NCc2cccc(CN3CCOCC3)c2)ccc1OC.
What is the InChIKey of methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
The InChIKey is ZOBCVUOFPCCNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-29-21-7-6-18(13-20(21)22(27)30-2)15-25-23(28)24-14-17-4-3-5-19(12-17)16-26-8-10-31-11-9-26/h3-7,12-13H,8-11,14-16H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate?
methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate has a molecular weight of 427.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[[[3-(morpholin-4-ylmethyl)phenyl]methylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 55921387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).