N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

C21H30F2N2O3 — CID 18137229

IUPACN-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H30F2N2O3/c1-14(2)18(25-19(26)16-6-4-3-5-7-16)20(27)24-13-12-15-8-10-17(11-9-15)28-21(22)23/h8-11,14,16,18,21H,3-7,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAGESZVDRTYQQII-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.67
Rot. Bonds9

About N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide

N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (PubChem CID 18137229) has the molecular formula C21H30F2N2O3 and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
PubChem CID18137229
Molecular FormulaC21H30F2N2O3
Molecular Weight396.48 g/mol
Exact Mass396.22
IUPAC NameN-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
SMILESCC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H30F2N2O3/c1-14(2)18(25-19(26)16-6-4-3-5-7-16)20(27)24-13-12-15-8-10-17(11-9-15)28-21(22)23/h8-11,14,16,18,21H,3-7,12-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAGESZVDRTYQQII-UHFFFAOYSA-N
XLogP3.67
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10616
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CID 795936
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CID 1769471
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CID 23648304
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
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CID 703658
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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide (CID 18137229) is N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is CC(C)C(NC(=O)C1CCCCC1)C(=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
The InChIKey is AGESZVDRTYQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N2O3/c1-14(2)18(25-19(26)16-6-4-3-5-7-16)20(27)24-13-12-15-8-10-17(11-9-15)28-21(22)23/h8-11,14,16,18,21H,3-7,12-13H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide?
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide has a molecular weight of 396.48 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 18137229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).