N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide

C22H27Cl2N3O2 — CID 10950176

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-29-18-7-4-6-17(16-18)22(28)25-10-2-3-11-26-12-14-27(15-13-26)20-9-5-8-19(23)21(20)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyLNAUHJFPPUQFSP-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.33
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide (PubChem CID 10950176) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide
PubChem CID10950176
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C22H27Cl2N3O2/c1-29-18-7-4-6-17(16-18)22(28)25-10-2-3-11-26-12-14-27(15-13-26)20-9-5-8-19(23)21(20)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28)
InChIKeyLNAUHJFPPUQFSP-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide (CID 10950176) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide?
The InChIKey is LNAUHJFPPUQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-29-18-7-4-6-17(16-18)22(28)25-10-2-3-11-26-12-14-27(15-13-26)20-9-5-8-19(23)21(20)24/h4-9,16H,2-3,10-15H2,1H3,(H,25,28).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide has a molecular weight of 436.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-3-methoxybenzamide is sourced from PubChem (CID 10950176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).