N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide

C23H26ClN3O4 — CID 108536264

IUPACN-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H26ClN3O4/c1-17(28)25-19-7-4-6-18(16-19)23(30)27-13-11-26(12-14-27)22(29)10-5-15-31-21-9-3-2-8-20(21)24/h2-4,6-9,16H,5,10-15H2,1H3,(H,25,28)
InChIKeyGNKZWQBGEQQBHR-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.44
Rot. Bonds7

About N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide

N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide (PubChem CID 108536264) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
PubChem CID108536264
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC NameN-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)c1
InChIInChI=1S/C23H26ClN3O4/c1-17(28)25-19-7-4-6-18(16-19)23(30)27-13-11-26(12-14-27)22(29)10-5-15-31-21-9-3-2-8-20(21)24/h2-4,6-9,16H,5,10-15H2,1H3,(H,25,28)
InChIKeyGNKZWQBGEQQBHR-UHFFFAOYSA-N
XLogP3.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.44
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

1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 108545192
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929561
N-[3-[4-[3-(dimethylamino)propanoyl]piperazine-1-carbonyl]phenyl]acetamide
CID 110666185
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carbonyl]phenyl]acetamide
CID 35005648
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
N-[3-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546521
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide (CID 108536264) is N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)c1.
What is the InChIKey of N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide?
The InChIKey is GNKZWQBGEQQBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-17(28)25-19-7-4-6-18(16-19)23(30)27-13-11-26(12-14-27)22(29)10-5-15-31-21-9-3-2-8-20(21)24/h2-4,6-9,16H,5,10-15H2,1H3,(H,25,28).
What are the key properties of N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide?
N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide has a molecular weight of 443.93 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 108536264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).