(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide

C21H26FN3O2 — CID 40918629

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-13-6-5-7-14(2)20(13)25-19(26)12-23-21(27)16(4)24-15(3)17-8-10-18(22)11-9-17/h5-11,15-16,24H,12H2,1-4H3,(H,23,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyQLDWFFSEBCJSTP-HOTGVXAUSA-N
MW371.46 g/mol
LogP3.24
Rot. Bonds7

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 40918629) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID40918629
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C21H26FN3O2/c1-13-6-5-7-14(2)20(13)25-19(26)12-23-21(27)16(4)24-15(3)17-8-10-18(22)11-9-17/h5-11,15-16,24H,12H2,1-4H3,(H,23,27)(H,25,26)/t15-,16-/m0/s1
InChIKeyQLDWFFSEBCJSTP-HOTGVXAUSA-N
XLogP3.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]propanamide
CID 40710619
(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8646005
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
N-[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771996
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
CID 8790825
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 9335096
[(1R)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043996
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043983
2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-N-propan-2-ylpropanamide
CID 81347234
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]propanamide
CID 112769821

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 40918629) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is QLDWFFSEBCJSTP-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-13-6-5-7-14(2)20(13)25-19(26)12-23-21(27)16(4)24-15(3)17-8-10-18(22)11-9-17/h5-11,15-16,24H,12H2,1-4H3,(H,23,27)(H,25,26)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 371.46 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 40918629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).