[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

C20H24F2N3O3+ — CID 8720398

IUPAC[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2N3O3/c1-2-12-23-20(27)25-17(26)13-24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,18-19,24H,2,12-13H2,1H3,(H2,23,25,26,27)/p+1/t18-/m0/s1
InChIKeyCVYYGGOFTNNCPL-SFHVURJKSA-O
MW392.43 g/mol
LogP2.18
Rot. Bonds9

About [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium

[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (PubChem CID 8720398) has the molecular formula C20H24F2N3O3+ and a molecular weight of 392.43 g/mol. Its IUPAC name is [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.

Molecular Properties

Compound Name[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
PubChem CID8720398
Molecular FormulaC20H24F2N3O3+
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
SMILESCCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H23F2N3O3/c1-2-12-23-20(27)25-17(26)13-24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,18-19,24H,2,12-13H2,1H3,(H2,23,25,26,27)/p+1/t18-/m0/s1
InChIKeyCVYYGGOFTNNCPL-SFHVURJKSA-O
XLogP2.18
TPSA84.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium with MolForge

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Related Compounds

[2-(butylcarbamoylamino)-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8830996
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl]-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]azanium
CID 8720424
benzhydryl-[2-(ethylcarbamoylamino)-2-oxoethyl]azanium
CID 8545445
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9132326
benzhydryl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8596519
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8641259
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-(difluoromethoxy)benzoate
CID 2612537
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-(phenylcarbamoylamino)ethyl]azanium
CID 8641149
benzhydryl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 8545371
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830727
[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]azanium
CID 8830749
benzhydryl-[2-(tert-butylcarbamoylamino)-2-oxoethyl]azanium
CID 8000618

Frequently Asked Questions

What is the IUPAC name of [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The IUPAC name of [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium (CID 8720398) is [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium.
What is the SMILES notation for [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The canonical SMILES for [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is CCCNC(=O)NC(=O)C[NH2+][C@@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
The InChIKey is CVYYGGOFTNNCPL-SFHVURJKSA-O. The full InChI is InChI=1S/C20H23F2N3O3/c1-2-12-23-20(27)25-17(26)13-24-18(14-6-4-3-5-7-14)15-8-10-16(11-9-15)28-19(21)22/h3-11,18-19,24H,2,12-13H2,1H3,(H2,23,25,26,27)/p+1/t18-/m0/s1.
What are the key properties of [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium?
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium has a molecular weight of 392.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium is sourced from PubChem (CID 8720398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).