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

C23H27Cl2N3O6 — CID 132728921

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27Cl2N3O6/c1-14(2)11-26-23(30)15(3)27(12-17-18(24)6-5-7-19(17)25)22(29)13-34-16-8-9-20(28(31)32)21(10-16)33-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,30)
InChIKeySEPBDTVEYIJSLG-UHFFFAOYSA-N
MW512.39 g/mol
LogP4.48
Rot. Bonds11

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

2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132728921) has the molecular formula C23H27Cl2N3O6 and a molecular weight of 512.39 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132728921
Molecular FormulaC23H27Cl2N3O6
Molecular Weight512.39 g/mol
Exact Mass511.13
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H27Cl2N3O6/c1-14(2)11-26-23(30)15(3)27(12-17-18(24)6-5-7-19(17)25)22(29)13-34-16-8-9-20(28(31)32)21(10-16)33-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,30)
InChIKeySEPBDTVEYIJSLG-UHFFFAOYSA-N
XLogP4.48
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 54.48
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-ethylpropanamide
CID 132677589
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132728919
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]butanamide
CID 100741762
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 132724448
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132718886
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
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
(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
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132679737

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132728921) is 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is SEPBDTVEYIJSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O6/c1-14(2)11-26-23(30)15(3)27(12-17-18(24)6-5-7-19(17)25)22(29)13-34-16-8-9-20(28(31)32)21(10-16)33-4/h5-10,14-15H,11-13H2,1-4H3,(H,26,30).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 512.39 g/mol, XLogP of 4.48, 11 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 132728921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).