N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide

C28H36FN3O6 — CID 130389081

IUPACN-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide
SMILESCCC(=O)NC(=O)C(O)N(C)Cc1c(C=O)cccc1OCc1ccc(CN2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C28H36FN3O6/c1-5-26(34)30-27(35)28(36)31(4)15-23-21(16-33)7-6-8-25(23)37-17-22-10-9-20(11-24(22)29)14-32-12-18(2)38-19(3)13-32/h6-11,16,18-19,28,36H,5,12-15,17H2,1-4H3,(H,30,34,35)
InChIKeyGHFCVSCOTRVVMT-UHFFFAOYSA-N
MW529.61 g/mol
LogP2.63
Rot. Bonds11

About N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide

N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide (PubChem CID 130389081) has the molecular formula C28H36FN3O6 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide.

Molecular Properties

Compound NameN-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide
PubChem CID130389081
Molecular FormulaC28H36FN3O6
Molecular Weight529.61 g/mol
Exact Mass529.26
IUPAC NameN-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide
SMILESCCC(=O)NC(=O)C(O)N(C)Cc1c(C=O)cccc1OCc1ccc(CN2CC(C)OC(C)C2)cc1F
InChIInChI=1S/C28H36FN3O6/c1-5-26(34)30-27(35)28(36)31(4)15-23-21(16-33)7-6-8-25(23)37-17-22-10-9-20(11-24(22)29)14-32-12-18(2)38-19(3)13-32/h6-11,16,18-19,28,36H,5,12-15,17H2,1-4H3,(H,30,34,35)
InChIKeyGHFCVSCOTRVVMT-UHFFFAOYSA-N
XLogP2.63
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-3-hydroxyprop-1-en-2-yl]propanamide;prop-1-yne
CID 145070858
N-but-1-en-2-yl-2-[[2-ethenyl-6-[[2-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methoxy]phenyl]methyl-methylamino]-2-hydroxyacetamide
CID 145071078
N-[2-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-2-hydroxyacetyl]propanamide
CID 130389130
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)-dihydroxymethyl]-2-fluorophenyl]methylamino]-6-formylphenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166797550
4-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methylamino]-6-methylphenyl]methyl-ethenylamino]-2,2,3,3,4-pentahydroxy-5-(methylamino)hex-5-enal
CID 145070393
N-[[2-[[4-[[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]methyl]-2-fluorophenyl]methoxy]-6-methylphenyl]methyl]-N-[(1R)-1-(methylaminooxy)-4-oxobutyl]formamide
CID 177335108
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-(3-fluorophenyl)acetamide
CID 55801360
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-2-methoxyphenol
CID 104961912
N-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-(4-formyl-2-methoxyphenoxy)propanamide
CID 97352393
1-(2,5-difluorophenoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol
CID 109415726

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide?
The IUPAC name of N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide (CID 130389081) is N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide.
What is the SMILES notation for N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide?
The canonical SMILES for N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide is CCC(=O)NC(=O)C(O)N(C)Cc1c(C=O)cccc1OCc1ccc(CN2CC(C)OC(C)C2)cc1F.
What is the InChIKey of N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide?
The InChIKey is GHFCVSCOTRVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O6/c1-5-26(34)30-27(35)28(36)31(4)15-23-21(16-33)7-6-8-25(23)37-17-22-10-9-20(11-24(22)29)14-32-12-18(2)38-19(3)13-32/h6-11,16,18-19,28,36H,5,12-15,17H2,1-4H3,(H,30,34,35).
What are the key properties of N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide?
N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide has a molecular weight of 529.61 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-6-formylphenyl]methyl-methylamino]-2-hydroxyacetyl]propanamide is sourced from PubChem (CID 130389081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).