2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

C21H26FN3O2 — CID 9250691

IUPAC2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c1-4-15(2)18-10-5-6-11-19(18)24-21(27)14-25(3)13-20(26)23-17-9-7-8-16(22)12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyDAISTGTYTIBDSK-HNNXBMFYSA-N
MW371.46 g/mol
LogP3.85
Rot. Bonds8

About 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 9250691) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID9250691
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c1-4-15(2)18-10-5-6-11-19(18)24-21(27)14-25(3)13-20(26)23-17-9-7-8-16(22)12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t15-/m0/s1
InChIKeyDAISTGTYTIBDSK-HNNXBMFYSA-N
XLogP3.85
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 9252027
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(2-phenylanilino)ethyl]amino]acetamide
CID 2465262
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 2658580
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9252915
N-[2-[(2R)-butan-2-yl]phenyl]-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 9221610
2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 8676287
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]amino]acetamide
CID 18078875
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
2-[[2-(ethylcarbamoylamino)-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide
CID 9223796

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 9250691) is 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is CC[C@H](C)c1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is DAISTGTYTIBDSK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-4-15(2)18-10-5-6-11-19(18)24-21(27)14-25(3)13-20(26)23-17-9-7-8-16(22)12-17/h5-12,15H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t15-/m0/s1.
What are the key properties of 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 371.46 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9250691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).