methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate

C25H26N2O4 — CID 176892869

IUPACmethyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)8-5-15-31-23-13-10-20(11-14-23)21-9-12-22(26-18-21)16-24(28)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,28)
InChIKeyJWBWYQUHUIGFKS-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.94
Rot. Bonds10

About methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate

methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate (PubChem CID 176892869) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate
PubChem CID176892869
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1
InChIInChI=1S/C25H26N2O4/c1-30-25(29)8-5-15-31-23-13-10-20(11-14-23)21-9-12-22(26-18-21)16-24(28)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,28)
InChIKeyJWBWYQUHUIGFKS-UHFFFAOYSA-N
XLogP3.94
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate with MolForge

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Related Compounds

N-benzyl-2-[5-[4-(4-morpholin-4-ylbutoxy)phenyl]-2-pyridinyl]acetamide
CID 166626298
N-benzyl-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide;methane;methyl 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetate;phenylmethanamine
CID 158207902
5-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]anilino]-5-oxopentanoic acid
CID 176892887
N-benzyl-2-[5-[4-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 155925939
4-[4-[6-[2-(benzylamino)-2-hydroxyethyl]-3-pyridinyl]phenoxy]-N-hydroxybutanamide
CID 176892863
methyl 4-[4-[[[2-(methylamino)acetyl]amino]methyl]phenoxy]butanoate
CID 119787949
N-[(3-fluorophenyl)methyl]-2-[5-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]acetamide
CID 59000643
2-[5-[2-fluoro-4-(3-methoxypropoxy)phenyl]-2-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide
CID 70934294
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
N-[(3-fluorophenyl)methyl]-2-[5-(4-methylphenyl)-2-pyridinyl]acetamide
CID 163790106
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate (CID 176892869) is methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(-c2ccc(CC(=O)NCc3ccccc3)nc2)cc1.
What is the InChIKey of methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate?
The InChIKey is JWBWYQUHUIGFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-30-25(29)8-5-15-31-23-13-10-20(11-14-23)21-9-12-22(26-18-21)16-24(28)27-17-19-6-3-2-4-7-19/h2-4,6-7,9-14,18H,5,8,15-17H2,1H3,(H,27,28).
What are the key properties of methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate?
methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate has a molecular weight of 418.49 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[6-[2-(benzylamino)-2-oxoethyl]-3-pyridinyl]phenoxy]butanoate is sourced from PubChem (CID 176892869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).