2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide

C21H23Cl2N3O6 — CID 132677589

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C21H23Cl2N3O6/c1-4-24-21(28)13(2)25(11-15-16(22)6-5-7-17(15)23)20(27)12-32-14-8-9-18(26(29)30)19(10-14)31-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyKSRVKOOASCFDQL-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.84
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide (PubChem CID 132677589) has the molecular formula C21H23Cl2N3O6 and a molecular weight of 484.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide
PubChem CID132677589
Molecular FormulaC21H23Cl2N3O6
Molecular Weight484.34 g/mol
Exact Mass483.10
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C21H23Cl2N3O6/c1-4-24-21(28)13(2)25(11-15-16(22)6-5-7-17(15)23)20(27)12-32-14-8-9-18(26(29)30)19(10-14)31-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,28)
InChIKeyKSRVKOOASCFDQL-UHFFFAOYSA-N
XLogP3.84
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728921
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 132724448
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 100741762
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522114
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132675738
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132718901
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201455
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728919
2-[[2-(4-tert-butylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132676613
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 100589913

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide (CID 132677589) is 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide?
The InChIKey is KSRVKOOASCFDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O6/c1-4-24-21(28)13(2)25(11-15-16(22)6-5-7-17(15)23)20(27)12-32-14-8-9-18(26(29)30)19(10-14)31-3/h5-10,13H,4,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide has a molecular weight of 484.34 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132677589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).