N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

C24H28ClN3O3 — CID 122183770

IUPACN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H28ClN3O3/c1-30-23-19(25)8-6-9-20(23)28-15-13-27(14-16-28)12-5-4-11-26-24(29)22-17-18-7-2-3-10-21(18)31-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,29)
InChIKeyQPTXJMAVTQKNGM-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.43
Rot. Bonds8

About N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide

N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 122183770) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID122183770
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCOc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H28ClN3O3/c1-30-23-19(25)8-6-9-20(23)28-15-13-27(14-16-28)12-5-4-11-26-24(29)22-17-18-7-2-3-10-21(18)31-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,29)
InChIKeyQPTXJMAVTQKNGM-UHFFFAOYSA-N
XLogP4.43
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (CID 122183770) is N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is QPTXJMAVTQKNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-30-23-19(25)8-6-9-20(23)28-15-13-27(14-16-28)12-5-4-11-26-24(29)22-17-18-7-2-3-10-21(18)31-22/h2-3,6-10,17H,4-5,11-16H2,1H3,(H,26,29).
What are the key properties of N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 122183770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).