N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide

C22H27FN4O3 — CID 55747141

IUPACN-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c1
InChIInChI=1S/C22H27FN4O3/c1-14-12-27(13-15(2)30-14)21-8-7-19(10-20(21)23)26-22(29)24-11-17-5-4-6-18(9-17)25-16(3)28/h4-10,14-15H,11-13H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyXXMNIIIRICKOKT-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.72
Rot. Bonds5

About N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide

N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide (PubChem CID 55747141) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
PubChem CID55747141
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(CNC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c1
InChIInChI=1S/C22H27FN4O3/c1-14-12-27(13-15(2)30-14)21-8-7-19(10-20(21)23)26-22(29)24-11-17-5-4-6-18(9-17)25-16(3)28/h4-10,14-15H,11-13H2,1-3H3,(H,25,28)(H2,24,26,29)
InChIKeyXXMNIIIRICKOKT-UHFFFAOYSA-N
XLogP3.72
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
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

1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 55877442
1-[2-(4-chlorophenyl)sulfonylethyl]-3-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 52507747
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-hydroxy-2,2-dimethylpentyl)urea
CID 97256038
1-[[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]-3-[(2R)-2-hydroxypropyl]urea
CID 94679072
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]urea
CID 51122260
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 100853661
2-chloro-N-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]methyl]acetamide
CID 96582200
1-(3,4-difluorophenyl)-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]urea
CID 55702030
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 95329562

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide (CID 55747141) is N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide is CC(=O)Nc1cccc(CNC(=O)Nc2ccc(N3CC(C)OC(C)C3)c(F)c2)c1.
What is the InChIKey of N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide?
The InChIKey is XXMNIIIRICKOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-14-12-27(13-15(2)30-14)21-8-7-19(10-20(21)23)26-22(29)24-11-17-5-4-6-18(9-17)25-16(3)28/h4-10,14-15H,11-13H2,1-3H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide?
N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide has a molecular weight of 414.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]carbamoylamino]methyl]phenyl]acetamide is sourced from PubChem (CID 55747141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).