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

C25H30ClN3O2 — CID 130431325

IUPACN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-2-19-9-7-10-21(24(19)26)29-16-14-28(15-17-29)13-6-5-12-27-25(30)23-18-20-8-3-4-11-22(20)31-23/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,27,30)
InChIKeyDRRONPWFEYCYOF-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.98
Rot. Bonds8

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

N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (PubChem CID 130431325) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
PubChem CID130431325
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
SMILESCCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl
InChIInChI=1S/C25H30ClN3O2/c1-2-19-9-7-10-21(24(19)26)29-16-14-28(15-17-29)13-6-5-12-27-25(30)23-18-20-8-3-4-11-22(20)31-23/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,27,30)
InChIKeyDRRONPWFEYCYOF-UHFFFAOYSA-N
XLogP4.98
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.98
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-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide (CID 130431325) is N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is CCc1cccc(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1Cl.
What is the InChIKey of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
The InChIKey is DRRONPWFEYCYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-2-19-9-7-10-21(24(19)26)29-16-14-28(15-17-29)13-6-5-12-27-25(30)23-18-20-8-3-4-11-22(20)31-23/h3-4,7-11,18H,2,5-6,12-17H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide?
N-[4-[4-(2-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 4.98, 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-chloro-3-ethylphenyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 130431325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).