[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

C21H26ClFN3O2+ — CID 9134030

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H25ClFN3O2/c1-13(2)21(15-7-9-16(23)10-8-15)25-11-19(27)24-12-20(28)26-18-6-4-5-17(22)14(18)3/h4-10,13,21,25H,11-12H2,1-3H3,(H,24,27)(H,26,28)/p+1/t21-/m1/s1
InChIKeyLYPTZYMACFBAPP-OAQYLSRUSA-O
MW406.91 g/mol
LogP2.80
Rot. Bonds8

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (PubChem CID 9134030) has the molecular formula C21H26ClFN3O2+ and a molecular weight of 406.91 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
PubChem CID9134030
Molecular FormulaC21H26ClFN3O2+
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H25ClFN3O2/c1-13(2)21(15-7-9-16(23)10-8-15)25-11-19(27)24-12-20(28)26-18-6-4-5-17(22)14(18)3/h4-10,13,21,25H,11-12H2,1-3H3,(H,24,27)(H,26,28)/p+1/t21-/m1/s1
InChIKeyLYPTZYMACFBAPP-OAQYLSRUSA-O
XLogP2.80
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium with MolForge

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Related Compounds

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9031965
[2-(2-bromoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133558
[2-(2-acetylanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133680
[2-(2-ethoxyanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133375
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81424178
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9335067
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-2-(3,5-difluoroanilino)acetamide
CID 24562351
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]azanium
CID 8923907
[2-(2-fluoroanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131816
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133336
[(1S)-1-(2,4-difluorophenyl)ethyl]-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 9369126
(2S)-2-amino-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119271120

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium (CID 9134030) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is Cc1c(Cl)cccc1NC(=O)CNC(=O)C[NH2+][C@@H](c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
The InChIKey is LYPTZYMACFBAPP-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H25ClFN3O2/c1-13(2)21(15-7-9-16(23)10-8-15)25-11-19(27)24-12-20(28)26-18-6-4-5-17(22)14(18)3/h4-10,13,21,25H,11-12H2,1-3H3,(H,24,27)(H,26,28)/p+1/t21-/m1/s1.
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium has a molecular weight of 406.91 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium is sourced from PubChem (CID 9134030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).