N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide

C24H29FN2O3 — CID 55868960

IUPACN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)cc1
InChIInChI=1S/C24H29FN2O3/c1-4-18-5-7-19(8-6-18)23(28)11-12-24(29)26-20-9-10-22(21(25)13-20)27-14-16(2)30-17(3)15-27/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,26,29)
InChIKeyLBXLAJXKEBSBJO-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.60
Rot. Bonds7

About N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide (PubChem CID 55868960) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
PubChem CID55868960
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC NameN-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
SMILESCCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)cc1
InChIInChI=1S/C24H29FN2O3/c1-4-18-5-7-19(8-6-18)23(28)11-12-24(29)26-20-9-10-22(21(25)13-20)27-14-16(2)30-17(3)15-27/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,26,29)
InChIKeyLBXLAJXKEBSBJO-UHFFFAOYSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
CID 98765257
4-(3,4-dimethylphenyl)-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-oxobutanamide
CID 55945815
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-phenylcyclobutane-1-carboxamide
CID 52534682
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-ethylthiadiazole-5-carboxamide
CID 102556139
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55799940
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
CID 94084965

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The IUPAC name of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide (CID 55868960) is N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide is CCc1ccc(C(=O)CCC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)cc1.
What is the InChIKey of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide?
The InChIKey is LBXLAJXKEBSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-4-18-5-7-19(8-6-18)23(28)11-12-24(29)26-20-9-10-22(21(25)13-20)27-14-16(2)30-17(3)15-27/h5-10,13,16-17H,4,11-12,14-15H2,1-3H3,(H,26,29).
What are the key properties of N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide?
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide has a molecular weight of 412.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide is sourced from PubChem (CID 55868960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).