3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide

C20H24FN3O3 — CID 40939865

IUPAC3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O3/c1-14(15-3-5-16(21)6-4-15)23-20(26)13-24(12-11-19(22)25)17-7-9-18(27-2)10-8-17/h3-10,14H,11-13H2,1-2H3,(H2,22,25)(H,23,26)/t14-/m0/s1
InChIKeySIEDFRSUIXUUSH-AWEZNQCLSA-N
MW373.43 g/mol
LogP2.39
Rot. Bonds9

About 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide

3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide (PubChem CID 40939865) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
PubChem CID40939865
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide
SMILESCOc1ccc(N(CCC(N)=O)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H24FN3O3/c1-14(15-3-5-16(21)6-4-15)23-20(26)13-24(12-11-19(22)25)17-7-9-18(27-2)10-8-17/h3-10,14H,11-13H2,1-2H3,(H2,22,25)(H,23,26)/t14-/m0/s1
InChIKeySIEDFRSUIXUUSH-AWEZNQCLSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(N-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-4-methoxyanilino)propanamide
CID 18124684
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156
3-(N-[2-(4-acetamidoanilino)-2-oxoethyl]-4-methoxyanilino)propanamide
CID 24561184
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 30304312
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680076
3-(N-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-4-methoxyanilino)propanamide
CID 18103265
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697
2-(N-[2-(4-fluoroanilino)-2-oxoethyl]-4-methoxyanilino)-N-(4-fluorophenyl)acetamide
CID 55483246
3-(4-fluoro-N-[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl]anilino)propanamide
CID 86891100
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 2514964

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide (CID 40939865) is 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide is COc1ccc(N(CCC(N)=O)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
The InChIKey is SIEDFRSUIXUUSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-14(15-3-5-16(21)6-4-15)23-20(26)13-24(12-11-19(22)25)17-7-9-18(27-2)10-8-17/h3-10,14H,11-13H2,1-2H3,(H2,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide?
3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide has a molecular weight of 373.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-methoxyanilino)propanamide is sourced from PubChem (CID 40939865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).