4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide

C27H27Cl2N3O3 — CID 17256499

IUPAC4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27Cl2N3O3/c28-20-12-13-25(23(29)19-20)35-18-6-11-26(33)30-24-10-5-4-9-22(24)27(34)32-16-14-31(15-17-32)21-7-2-1-3-8-21/h1-5,7-10,12-13,19H,6,11,14-18H2,(H,30,33)
InChIKeyJRQNLVDGZUGZSM-UHFFFAOYSA-N
MW512.44 g/mol
LogP5.75
Rot. Bonds8

About 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide

4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide (PubChem CID 17256499) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
PubChem CID17256499
Molecular FormulaC27H27Cl2N3O3
Molecular Weight512.44 g/mol
Exact Mass511.14
IUPAC Name4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H27Cl2N3O3/c28-20-12-13-25(23(29)19-20)35-18-6-11-26(33)30-24-10-5-4-9-22(24)27(34)32-16-14-31(15-17-32)21-7-2-1-3-8-21/h1-5,7-10,12-13,19H,6,11,14-18H2,(H,30,33)
InChIKeyJRQNLVDGZUGZSM-UHFFFAOYSA-N
XLogP5.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]benzamide
CID 4530961
4-(2,4-dichlorophenoxy)-N-naphthalen-1-ylbutanamide
CID 2177409
4-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)butanamide
CID 2838387
2-phenoxy-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17018898
2-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 4212754
N'-[2-(2,4-dichlorophenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 26523702
4-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]butanamide
CID 108741099
N-(4-chloro-2-fluorophenyl)-4-(2,4-dichlorophenoxy)butanamide
CID 2165687
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]-2-phenylsulfanylacetamide
CID 2956631
4-(2,4-dichlorophenoxy)-N-(3-hydroxyphenyl)butanamide
CID 601178
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide (CID 17256499) is 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?
The InChIKey is JRQNLVDGZUGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c28-20-12-13-25(23(29)19-20)35-18-6-11-26(33)30-24-10-5-4-9-22(24)27(34)32-16-14-31(15-17-32)21-7-2-1-3-8-21/h1-5,7-10,12-13,19H,6,11,14-18H2,(H,30,33).
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide has a molecular weight of 512.44 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 17256499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).