N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide

C20H22Cl2N2O3 — CID 1061069

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide
SMILESCC(C)(C)C(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-20(2,3)19(25)23(11-10-15-6-7-16(21)12-18(15)22)13-14-4-8-17(9-5-14)24(26)27/h4-9,12H,10-11,13H2,1-3H3
InChIKeyXCWXYNMDYAGCEQ-UHFFFAOYSA-N
MW409.31 g/mol
LogP5.52
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide

N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide (PubChem CID 1061069) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide
PubChem CID1061069
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide
SMILESCC(C)(C)C(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22Cl2N2O3/c1-20(2,3)19(25)23(11-10-15-6-7-16(21)12-18(15)22)13-14-4-8-17(9-5-14)24(26)27/h4-9,12H,10-11,13H2,1-3H3
InChIKeyXCWXYNMDYAGCEQ-UHFFFAOYSA-N
XLogP5.52
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.31
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 42709410
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-methoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42709104
N-[(2,4-dichlorophenyl)methyl]-2,2-dimethylpropanehydrazide
CID 178067840
2,2-dichloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]acetamide
CID 42657339
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-ethoxyphenyl)methyl]pentanamide
CID 42709118
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-hydroxyphenyl)methyl]-2-thiophen-3-ylacetamide
CID 57456389
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-phenylbutanamide
CID 42709041
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
4-chloro-N-[2-(2,4-dichlorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 42703013

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide (CID 1061069) is N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide is CC(C)(C)C(=O)N(CCc1ccc(Cl)cc1Cl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide?
The InChIKey is XCWXYNMDYAGCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-20(2,3)19(25)23(11-10-15-6-7-16(21)12-18(15)22)13-14-4-8-17(9-5-14)24(26)27/h4-9,12H,10-11,13H2,1-3H3.
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide has a molecular weight of 409.31 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-2,2-dimethyl-N-[(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 1061069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).