N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide

C22H27Cl2N3O2 — CID 127050764

IUPACN-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-17(28)25-18-6-4-7-19(16-18)29-15-3-2-10-26-11-13-27(14-12-26)21-9-5-8-20(23)22(21)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyKOCGSQKBNAQPDU-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.93
Rot. Bonds8

About N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide

N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide (PubChem CID 127050764) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide
PubChem CID127050764
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC NameN-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide
SMILESCC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-17(28)25-18-6-4-7-19(16-18)29-15-3-2-10-26-11-13-27(14-12-26)21-9-5-8-20(23)22(21)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyKOCGSQKBNAQPDU-UHFFFAOYSA-N
XLogP4.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.93
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

Aripiprazole
CID 60795
Dehydroaripiprazole
CID 10114519
Brilaroxazine
CID 46861612
7-(4-(4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl)butoxy)quinolin-2(1H)-one
CID 66559588
4-(3,4-dichlorophenyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 4286043
3-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 10761912
1-(2,3-Dichlorophenyl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]imidazolidin-2-one
CID 10217208
5-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy]-1,3-dihydrobenzimidazol-2-one
CID 56597095
N-(3-chloro-5-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 655203
N-(4-{3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)acetamide
CID 655944
N-(2-chlorophenyl)-4-(3-methoxyphenyl)-1-piperazinecarboxamide
CID 894868
N-(2-chloro-5-methoxyphenyl)-N'-[2-(4-phenyl-1-piperazinyl)ethyl]urea
CID 1257437

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide?
The IUPAC name of N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide (CID 127050764) is N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide is CC(=O)Nc1cccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1.
What is the InChIKey of N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide?
The InChIKey is KOCGSQKBNAQPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-17(28)25-18-6-4-7-19(16-18)29-15-3-2-10-26-11-13-27(14-12-26)21-9-5-8-20(23)22(21)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28).
What are the key properties of N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide?
N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide has a molecular weight of 436.38 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]phenyl]acetamide is sourced from PubChem (CID 127050764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).