N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide

C24H27Cl2N3O3 — CID 10254390

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIInChI=1S/C24H27Cl2N3O3/c1-31-20-9-4-6-17-16-21(32-23(17)20)24(30)27-10-2-3-11-28-12-14-29(15-13-28)19-8-5-7-18(25)22(19)26/h4-9,16H,2-3,10-15H2,1H3,(H,27,30)
InChIKeyOVCZXWAILUTIOQ-UHFFFAOYSA-N
MW476.40 g/mol
LogP5.08
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 10254390) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID10254390
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12
InChIInChI=1S/C24H27Cl2N3O3/c1-31-20-9-4-6-17-16-21(32-23(17)20)24(30)27-10-2-3-11-28-12-14-29(15-13-28)19-8-5-7-18(25)22(19)26/h4-9,16H,2-3,10-15H2,1H3,(H,27,30)
InChIKeyOVCZXWAILUTIOQ-UHFFFAOYSA-N
XLogP5.08
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 55.08
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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 10254390) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)oc12.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is OVCZXWAILUTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-31-20-9-4-6-17-16-21(32-23(17)20)24(30)27-10-2-3-11-28-12-14-29(15-13-28)19-8-5-7-18(25)22(19)26/h4-9,16H,2-3,10-15H2,1H3,(H,27,30).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 476.40 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10254390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).