1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide

C27H31F2N3O3 — CID 142242238

IUPAC1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide
SMILESCCc1cccc(CNCC(O)CNC(=O)Cc2ccccc2N=O)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H25N3O3.C7H6F2/c1-2-15-6-5-7-16(10-15)12-21-13-18(24)14-22-20(25)11-17-8-3-4-9-19(17)23-26;1-5-2-6(8)4-7(9)3-5/h3-10,18,21,24H,2,11-14H2,1H3,(H,22,25);2-4H,1H3
InChIKeyORBHDUUWCDIFEN-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.73
Rot. Bonds10

About 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide

1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide (PubChem CID 142242238) has the molecular formula C27H31F2N3O3 and a molecular weight of 483.56 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide.

Molecular Properties

Compound Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide
PubChem CID142242238
Molecular FormulaC27H31F2N3O3
Molecular Weight483.56 g/mol
Exact Mass483.23
IUPAC Name1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide
SMILESCCc1cccc(CNCC(O)CNC(=O)Cc2ccccc2N=O)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H25N3O3.C7H6F2/c1-2-15-6-5-7-16(10-15)12-21-13-18(24)14-22-20(25)11-17-8-3-4-9-19(17)23-26;1-5-2-6(8)4-7(9)3-5/h3-10,18,21,24H,2,11-14H2,1H3,(H,22,25);2-4H,1H3
InChIKeyORBHDUUWCDIFEN-UHFFFAOYSA-N
XLogP4.73
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-piperidin-2-ylacetamide
CID 142242318
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]quinoline-4-carboxamide
CID 142241779
1-[(3-ethylphenyl)methylamino]butan-2-ol
CID 142241799
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2R)-3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-3-phenylbenzamide
CID 70881613
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322961
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 2-[2-oxo-2-(propylamino)ethyl]benzoate
CID 69322963
4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-ol;N',N'-dipropylpentanediamide
CID 142242139
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2-fluorophenyl)methyl]benzamide
CID 57487524
1-N-[(2R,3S)-5-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]-2-hydroxypentan-3-yl]-3-N-[2-(dimethylamino)-2-oxoethyl]-3-N,5-dimethylbenzene-1,3-dicarboxamide
CID 163422746
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide?
The IUPAC name of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide (CID 142242238) is 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide.
What is the SMILES notation for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide?
The canonical SMILES for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide is CCc1cccc(CNCC(O)CNC(=O)Cc2ccccc2N=O)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide?
The InChIKey is ORBHDUUWCDIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.C7H6F2/c1-2-15-6-5-7-16(10-15)12-21-13-18(24)14-22-20(25)11-17-8-3-4-9-19(17)23-26;1-5-2-6(8)4-7(9)3-5/h3-10,18,21,24H,2,11-14H2,1H3,(H,22,25);2-4H,1H3.
What are the key properties of 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide?
1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide has a molecular weight of 483.56 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-methylbenzene;N-[3-[(3-ethylphenyl)methylamino]-2-hydroxypropyl]-2-(2-nitrosophenyl)acetamide is sourced from PubChem (CID 142242238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).