N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide

C25H30ClN3O3 — CID 130431317

IUPACN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIInChI=1S/C25H30ClN3O3/c1-2-18-7-5-8-21(24(18)26)29-14-12-28(13-15-29)17-20(30)10-11-27-25(31)23-16-19-6-3-4-9-22(19)32-23/h3-9,16,20,30H,2,10-15,17H2,1H3,(H,27,31)
InChIKeyANDAVALYLUYQOC-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.95
Rot. Bonds8

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

N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide (PubChem CID 130431317) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide
PubChem CID130431317
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIInChI=1S/C25H30ClN3O3/c1-2-18-7-5-8-21(24(18)26)29-14-12-28(13-15-29)17-20(30)10-11-27-25(31)23-16-19-6-3-4-9-22(19)32-23/h3-9,16,20,30H,2,10-15,17H2,1H3,(H,27,31)
InChIKeyANDAVALYLUYQOC-UHFFFAOYSA-N
XLogP3.95
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide (CID 130431317) is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide is CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cc4ccccc4o3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide?
The InChIKey is ANDAVALYLUYQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-2-18-7-5-8-21(24(18)26)29-14-12-28(13-15-29)17-20(30)10-11-27-25(31)23-16-19-6-3-4-9-22(19)32-23/h3-9,16,20,30H,2,10-15,17H2,1H3,(H,27,31).
What are the key properties of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]-3-hydroxybutyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 130431317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).