methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate

C21H22N2O5 — CID 46411540

IUPACmethyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-21(26)16-7-5-14(6-8-16)12-22-19(24)13-28-18-4-2-3-17(11-18)23-20(25)15-9-10-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyPXVWNUMNCOYUML-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.52
Rot. Bonds8

About methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate (PubChem CID 46411540) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
PubChem CID46411540
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COc2cccc(NC(=O)C3CC3)c2)cc1
InChIInChI=1S/C21H22N2O5/c1-27-21(26)16-7-5-14(6-8-16)12-22-19(24)13-28-18-4-2-3-17(11-18)23-20(25)15-9-10-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyPXVWNUMNCOYUML-UHFFFAOYSA-N
XLogP2.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-[3-[2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 56555372
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
N-[3-[2-[(3-methyl-2-phenylbutyl)amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46433039
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
N-[3-[2-[3-(methylamino)propylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide;hydrochloride
CID 119433438
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249671
N-[3-[2-(3,5-difluoro-4-methoxyanilino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 87031657
N-[3-[2-(3-aminobutylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 119498857
N-[3-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55880159
3-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 55866772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate (CID 46411540) is methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COc2cccc(NC(=O)C3CC3)c2)cc1.
What is the InChIKey of methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate?
The InChIKey is PXVWNUMNCOYUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-21(26)16-7-5-14(6-8-16)12-22-19(24)13-28-18-4-2-3-17(11-18)23-20(25)15-9-10-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 46411540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).