2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide

C20H21Cl2N3O4 — CID 132671415

IUPAC2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21Cl2N3O4/c1-3-23-20(27)13(2)24(12-14-8-9-16(21)17(22)10-14)19(26)11-15-6-4-5-7-18(15)25(28)29/h4-10,13H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyZIJBLWDKAAICKG-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.00
Rot. Bonds8

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

2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide (PubChem CID 132671415) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
PubChem CID132671415
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H21Cl2N3O4/c1-3-23-20(27)13(2)24(12-14-8-9-16(21)17(22)10-14)19(26)11-15-6-4-5-7-18(15)25(28)29/h4-10,13H,3,11-12H2,1-2H3,(H,23,27)
InChIKeyZIJBLWDKAAICKG-UHFFFAOYSA-N
XLogP4.00
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100503693
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide
CID 132662137
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]propanamide
CID 100584719
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 100510404
2-[(4-methylphenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132660679
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100713816
2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-methylpropanamide
CID 132659103
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
2-[(3-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 133151771
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132667163
2-[(3,4-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-ethylpropanamide
CID 132670472

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide (CID 132671415) is 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
The InChIKey is ZIJBLWDKAAICKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-3-23-20(27)13(2)24(12-14-8-9-16(21)17(22)10-14)19(26)11-15-6-4-5-7-18(15)25(28)29/h4-10,13H,3,11-12H2,1-2H3,(H,23,27).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide?
2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide has a molecular weight of 438.31 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132671415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).