2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide

C19H20Cl2N4O4 — CID 43831138

IUPAC2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N4O4/c1-12(29-18-5-2-13(20)10-15(18)21)19(26)23-14-3-4-16(17(11-14)25(27)28)24-8-6-22-7-9-24/h2-5,10-12,22H,6-9H2,1H3,(H,23,26)
InChIKeyUMTTUDIJYKYZLK-UHFFFAOYSA-N
MW439.30 g/mol
LogP3.72
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide

2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide (PubChem CID 43831138) has the molecular formula C19H20Cl2N4O4 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide
PubChem CID43831138
Molecular FormulaC19H20Cl2N4O4
Molecular Weight439.30 g/mol
Exact Mass438.09
IUPAC Name2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20Cl2N4O4/c1-12(29-18-5-2-13(20)10-15(18)21)19(26)23-14-3-4-16(17(11-14)25(27)28)24-8-6-22-7-9-24/h2-5,10-12,22H,6-9H2,1H3,(H,23,26)
InChIKeyUMTTUDIJYKYZLK-UHFFFAOYSA-N
XLogP3.72
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40836957
2-(2-chloro-4-fluorophenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 78760052
(2R)-2-(4-chloro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 1293039
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689132
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide (CID 43831138) is 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide?
The InChIKey is UMTTUDIJYKYZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4/c1-12(29-18-5-2-13(20)10-15(18)21)19(26)23-14-3-4-16(17(11-14)25(27)28)24-8-6-22-7-9-24/h2-5,10-12,22H,6-9H2,1H3,(H,23,26).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide?
2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide has a molecular weight of 439.30 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide is sourced from PubChem (CID 43831138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).