N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide

C30H31N3O5 — CID 17091686

IUPACN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c1-3-36-25-17-22(18-26(20-25)37-4-2)29(34)31-23-9-11-24(12-10-23)32-13-15-33(16-14-32)30(35)28-19-21-7-5-6-8-27(21)38-28/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,31,34)
InChIKeyDJCKVHSXGOKTSA-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.44
Rot. Bonds8

About N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide (PubChem CID 17091686) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
PubChem CID17091686
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1
InChIInChI=1S/C30H31N3O5/c1-3-36-25-17-22(18-26(20-25)37-4-2)29(34)31-23-9-11-24(12-10-23)32-13-15-33(16-14-32)30(35)28-19-21-7-5-6-8-27(21)38-28/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,31,34)
InChIKeyDJCKVHSXGOKTSA-UHFFFAOYSA-N
XLogP5.44
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17091687
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,4,5-triethoxybenzamide
CID 17091685
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
CID 17092053
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 6497049
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 17092069
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 43914501
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 17091711
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide?
The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide (CID 17091686) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide.
What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide?
The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide is CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)c1.
What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide?
The InChIKey is DJCKVHSXGOKTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-3-36-25-17-22(18-26(20-25)37-4-2)29(34)31-23-9-11-24(12-10-23)32-13-15-33(16-14-32)30(35)28-19-21-7-5-6-8-27(21)38-28/h5-12,17-20H,3-4,13-16H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide?
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide has a molecular weight of 513.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3,5-diethoxybenzamide is sourced from PubChem (CID 17091686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).