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

C22H25Cl2N3O4 — CID 132676855

IUPAC2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25Cl2N3O4/c1-3-11-25-22(29)19(4-2)26(14-16-9-10-17(23)13-18(16)24)21(28)12-15-7-5-6-8-20(15)27(30)31/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,25,29)
InChIKeyHECFJOPJZUHPAD-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.78
Rot. Bonds10

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

2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide (PubChem CID 132676855) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide
PubChem CID132676855
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25Cl2N3O4/c1-3-11-25-22(29)19(4-2)26(14-16-9-10-17(23)13-18(16)24)21(28)12-15-7-5-6-8-20(15)27(30)31/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,25,29)
InChIKeyHECFJOPJZUHPAD-UHFFFAOYSA-N
XLogP4.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.78
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

2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132621293
(2R)-2-[benzyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propylbutanamide
CID 100543083
2-[butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132656059
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]butanamide
CID 132716685
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100688971
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100588955
2-[(2,4-dichlorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-propylbutanamide
CID 132670432
2-[[2-(2,4-dichlorophenyl)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132670402
(2S)-2-[(2-chlorophenyl)methyl-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propylbutanamide
CID 100570331
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]butanamide
CID 100699446
2-[(3-chlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylpropanamide
CID 132947605
2-[(2-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-methylbutanamide
CID 132668252

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide (CID 132676855) is 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide?
The InChIKey is HECFJOPJZUHPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-3-11-25-22(29)19(4-2)26(14-16-9-10-17(23)13-18(16)24)21(28)12-15-7-5-6-8-20(15)27(30)31/h5-10,13,19H,3-4,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide?
2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide has a molecular weight of 466.37 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132676855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).