N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide

C17H17ClFN3O4 — CID 39778498

IUPACN-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H17ClFN3O4/c1-21(9-11-3-6-16(26-2)14(19)7-11)10-17(23)20-12-4-5-13(18)15(8-12)22(24)25/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyRNJJFGKLMADTDW-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.47
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide

N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide (PubChem CID 39778498) has the molecular formula C17H17ClFN3O4 and a molecular weight of 381.79 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
PubChem CID39778498
Molecular FormulaC17H17ClFN3O4
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
SMILESCOc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C17H17ClFN3O4/c1-21(9-11-3-6-16(26-2)14(19)7-11)10-17(23)20-12-4-5-13(18)15(8-12)22(24)25/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyRNJJFGKLMADTDW-UHFFFAOYSA-N
XLogP3.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432773
N-(4,5-dimethyl-2-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431761
N-(4-chloro-3-nitrophenyl)-2-[(3,4-dimethoxyphenyl)methyl-ethylamino]acetamide
CID 55446668
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-hydroxyphenyl)acetamide
CID 18124502
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-methylsulfanylphenyl)acetamide
CID 18127200
N-(4-bromo-3-methylphenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9431404
N-(5-chloro-2-fluorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide
CID 9432683
N-(4-chloro-3-nitrophenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 110880656
propan-2-yl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9432650
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-chloro-3-nitrophenyl)acetamide
CID 18078774

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide (CID 39778498) is N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide is COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
The InChIKey is RNJJFGKLMADTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4/c1-21(9-11-3-6-16(26-2)14(19)7-11)10-17(23)20-12-4-5-13(18)15(8-12)22(24)25/h3-8H,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide has a molecular weight of 381.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]acetamide is sourced from PubChem (CID 39778498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).