[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

C21H27F2N2O2+ — CID 9133113

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)NCCc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H26F2N2O2/c1-15(2)20(17-6-4-3-5-7-17)25-14-19(26)24-13-12-16-8-10-18(11-9-16)27-21(22)23/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyVRIQQKZSUJWTEP-FQEVSTJZSA-O
MW377.46 g/mol
LogP2.91
Rot. Bonds10

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (PubChem CID 9133113) has the molecular formula C21H27F2N2O2+ and a molecular weight of 377.46 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
PubChem CID9133113
Molecular FormulaC21H27F2N2O2+
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium
SMILESCC(C)[C@H]([NH2+]CC(=O)NCCc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C21H26F2N2O2/c1-15(2)20(17-6-4-3-5-7-17)25-14-19(26)24-13-12-16-8-10-18(11-9-16)27-21(22)23/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyVRIQQKZSUJWTEP-FQEVSTJZSA-O
XLogP2.91
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
2-(2-aminoethoxy)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 79473444
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 8637595
[(1R)-2-methyl-1-phenylpropyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9132326
3-[[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911233
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202218
[2-(4-methoxyanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131601
[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 8720398
2-(4-acetamidophenyl)sulfanyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 26599961
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium (CID 9133113) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is CC(C)[C@H]([NH2+]CC(=O)NCCc1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
The InChIKey is VRIQQKZSUJWTEP-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H26F2N2O2/c1-15(2)20(17-6-4-3-5-7-17)25-14-19(26)24-13-12-16-8-10-18(11-9-16)27-21(22)23/h3-11,15,20-21,25H,12-14H2,1-2H3,(H,24,26)/p+1/t20-/m0/s1.
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium has a molecular weight of 377.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-[(1S)-2-methyl-1-phenylpropyl]azanium is sourced from PubChem (CID 9133113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).