N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide

C30H31N3O4 — CID 17092053

IUPACN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-21(2)20-36-26-13-7-22(8-14-26)29(34)31-24-9-11-25(12-10-24)32-15-17-33(18-16-32)30(35)28-19-23-5-3-4-6-27(23)37-28/h3-14,19,21H,15-18,20H2,1-2H3,(H,31,34)
InChIKeyBLJSSIYTDDLUCA-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.68
Rot. Bonds7

About N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide (PubChem CID 17092053) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
PubChem CID17092053
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-21(2)20-36-26-13-7-22(8-14-26)29(34)31-24-9-11-25(12-10-24)32-15-17-33(18-16-32)30(35)28-19-23-5-3-4-6-27(23)37-28/h3-14,19,21H,15-18,20H2,1-2H3,(H,31,34)
InChIKeyBLJSSIYTDDLUCA-UHFFFAOYSA-N
XLogP5.68
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-3,5-diethoxybenzamide
CID 17091686
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]-3-ethoxybenzamide
CID 17091687
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035
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]carbamothioyl]-3-methylbutanamide
CID 17091740
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]-3-nitro-4-piperidin-1-ylbenzamide
CID 17091440
N-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17128061
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-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-phenylmethoxybenzamide
CID 2960552

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide (CID 17092053) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is BLJSSIYTDDLUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-21(2)20-36-26-13-7-22(8-14-26)29(34)31-24-9-11-25(12-10-24)32-15-17-33(18-16-32)30(35)28-19-23-5-3-4-6-27(23)37-28/h3-14,19,21H,15-18,20H2,1-2H3,(H,31,34).
What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide?
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 497.60 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17092053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).