[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

C23H31F2N2O3+ — CID 8992812

IUPAC[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)NCc2ccc(OC(F)F)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C23H30F2N2O3/c1-5-16-6-9-18(10-7-16)22(15(2)3)27-14-21(28)26-13-17-8-11-19(30-23(24)25)20(12-17)29-4/h6-12,15,22-23,27H,5,13-14H2,1-4H3,(H,26,28)/p+1/t22-/m0/s1
InChIKeyCNNXPWQHICJRBS-QFIPXVFZSA-O
MW421.51 g/mol
LogP3.44
Rot. Bonds11

About [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (PubChem CID 8992812) has the molecular formula C23H31F2N2O3+ and a molecular weight of 421.51 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
PubChem CID8992812
Molecular FormulaC23H31F2N2O3+
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]CC(=O)NCc2ccc(OC(F)F)c(OC)c2)C(C)C)cc1
InChIInChI=1S/C23H30F2N2O3/c1-5-16-6-9-18(10-7-16)22(15(2)3)27-14-21(28)26-13-17-8-11-19(30-23(24)25)20(12-17)29-4/h6-12,15,22-23,27H,5,13-14H2,1-4H3,(H,26,28)/p+1/t22-/m0/s1
InChIKeyCNNXPWQHICJRBS-QFIPXVFZSA-O
XLogP3.44
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9134120
[(1R)-1-(2-chlorophenyl)ethyl]-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]azanium
CID 8598976
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 9261479
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8794511
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9134121
2-(4-bromophenyl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261428
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
4-(difluoromethoxy)-N-[1-(4-ethylphenyl)-2-methylpropyl]-3-methoxybenzamide
CID 18276449
3-amino-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]butanamide
CID 119715981
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132443
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(3-methoxyphenyl)acetamide
CID 31424405

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium (CID 8992812) is [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is CCc1ccc([C@@H]([NH2+]CC(=O)NCc2ccc(OC(F)F)c(OC)c2)C(C)C)cc1.
What is the InChIKey of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
The InChIKey is CNNXPWQHICJRBS-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H30F2N2O3/c1-5-16-6-9-18(10-7-16)22(15(2)3)27-14-21(28)26-13-17-8-11-19(30-23(24)25)20(12-17)29-4/h6-12,15,22-23,27H,5,13-14H2,1-4H3,(H,26,28)/p+1/t22-/m0/s1.
What are the key properties of [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium?
[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium has a molecular weight of 421.51 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 8992812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).