N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C23H30FN3O2 — CID 55936357

IUPACN-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(CCNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)c1cccc(C)c1
InChIInChI=1S/C23H30FN3O2/c1-5-27(18-10-8-9-17(4)15-18)14-13-25-23(29)21(16(2)3)26-22(28)19-11-6-7-12-20(19)24/h6-12,15-16,21H,5,13-14H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyGIWZXNAUMRRUGH-NRFANRHFSA-N
MW399.51 g/mol
LogP3.53
Rot. Bonds9

About N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 55936357) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID55936357
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC NameN-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCCN(CCNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)c1cccc(C)c1
InChIInChI=1S/C23H30FN3O2/c1-5-27(18-10-8-9-17(4)15-18)14-13-25-23(29)21(16(2)3)26-22(28)19-11-6-7-12-20(19)24/h6-12,15-16,21H,5,13-14H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyGIWZXNAUMRRUGH-NRFANRHFSA-N
XLogP3.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-N-[2-(N-ethyl-3-methylanilino)ethyl]-3-methylbutanamide
CID 25353106
N-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(methylamino)propanamide
CID 119831783
2-fluoro-N-[1-[2-(2-methoxy-5-methylphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74617762
2-fluoro-N-[1-[(3-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 46447828
2-fluoro-N-[(2S)-3-methyl-1-(4-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2664800
N-[3-[2-(N-ethyl-3-methylanilino)ethylamino]-3-oxopropyl]benzamide
CID 51151803
2-methyl-N-[3-methyl-1-[(3-methylphenyl)methylamino]-1-oxobutan-2-yl]benzamide
CID 134003542
N-[2-(N-ethyl-3-methylanilino)ethyl]furan-2-carboxamide
CID 51193709
2-fluoro-N-[(2R)-1-(2-methoxy-5-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2521734
3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide;dihydrochloride
CID 119831786
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(3-hydroxypropyl)urea
CID 110892216
N-[1-[[2-(dimethylamino)-3-phenylpropyl]amino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 51150484

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 55936357) is N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCN(CCNC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)c1cccc(C)c1.
What is the InChIKey of N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is GIWZXNAUMRRUGH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-5-27(18-10-8-9-17(4)15-18)14-13-25-23(29)21(16(2)3)26-22(28)19-11-6-7-12-20(19)24/h6-12,15-16,21H,5,13-14H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 399.51 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(N-ethyl-3-methylanilino)ethylamino]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 55936357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).