N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C20H27FN2O2 — CID 24540008

IUPACN-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27FN2O2/c1-14(2)18(23-19(24)16-8-10-17(21)11-9-16)20(25)22-13-12-15-6-4-3-5-7-15/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyXERZQHRDLOUGDH-SFHVURJKSA-N
MW346.45 g/mol
LogP3.59
Rot. Bonds7

About N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 24540008) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID24540008
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC NameN-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C20H27FN2O2/c1-14(2)18(23-19(24)16-8-10-17(21)11-9-16)20(25)22-13-12-15-6-4-3-5-7-15/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyXERZQHRDLOUGDH-SFHVURJKSA-N
XLogP3.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55329551
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 8008521
4-fluoro-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119431360
4-fluoro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4811350
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 71856999
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197335
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenoxy)butanamide
CID 92681312
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoate
CID 3551359
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 24540008) is N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is XERZQHRDLOUGDH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-14(2)18(23-19(24)16-8-10-17(21)11-9-16)20(25)22-13-12-15-6-4-3-5-7-15/h6,8-11,14,18H,3-5,7,12-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 346.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 24540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).