2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide

C17H16Cl2FN3O3 — CID 9377822

IUPAC2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN[C@@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2FN3O3/c1-9-4-3-5-15(23(25)26)17(9)22-16(24)8-21-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,21H,8H2,1-2H3,(H,22,24)/t10-/m0/s1
InChIKeyNGIZIQZRXNRVGL-JTQLQIEISA-N
MW400.24 g/mol
LogP4.64
Rot. Bonds6

About 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide

2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 9377822) has the molecular formula C17H16Cl2FN3O3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID9377822
Molecular FormulaC17H16Cl2FN3O3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN[C@@H](C)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2FN3O3/c1-9-4-3-5-15(23(25)26)17(9)22-16(24)8-21-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,21H,8H2,1-2H3,(H,22,24)/t10-/m0/s1
InChIKeyNGIZIQZRXNRVGL-JTQLQIEISA-N
XLogP4.64
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8710709
N-(4-acetamidophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377778
2-(benzhydrylamino)-N-(2-methyl-6-nitrophenyl)acetamide
CID 8545864
N-(3-acetylphenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377442
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-nitrophenyl)acetamide
CID 9254284
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8710365
N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377512
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9377837
2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 9377633
N-(3-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377550
3-[[2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetyl]amino]-N-methylbenzamide
CID 8639816
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 9253824

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide (CID 9377822) is 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CN[C@@H](C)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is NGIZIQZRXNRVGL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3/c1-9-4-3-5-15(23(25)26)17(9)22-16(24)8-21-10(2)11-6-14(20)13(19)7-12(11)18/h3-7,10,21H,8H2,1-2H3,(H,22,24)/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 400.24 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 9377822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).