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

C27H25N3O3 — CID 6497049

IUPACN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-19-6-2-4-8-23(19)26(31)28-21-10-12-22(13-11-21)29-14-16-30(17-15-29)27(32)25-18-20-7-3-5-9-24(20)33-25/h2-13,18H,14-17H2,1H3,(H,28,31)
InChIKeyKNIGGVFKGMKIOH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.96
Rot. Bonds4

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

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide (PubChem CID 6497049) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
PubChem CID6497049
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-19-6-2-4-8-23(19)26(31)28-21-10-12-22(13-11-21)29-14-16-30(17-15-29)27(32)25-18-20-7-3-5-9-24(20)33-25/h2-13,18H,14-17H2,1H3,(H,28,31)
InChIKeyKNIGGVFKGMKIOH-UHFFFAOYSA-N
XLogP4.96
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 4500933
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]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 17092069
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]-4-(2-methylpropoxy)benzamide
CID 17092053
1-benzofuran-2-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2575317
4-[4-[(2-methylbenzoyl)amino]phenyl]-N-phenylpiperazine-1-carboxamide
CID 1056962
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 17091740
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide
CID 112502796
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056092
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]-2-methylbenzamide?
The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide (CID 6497049) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide?
The InChIKey is KNIGGVFKGMKIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-6-2-4-8-23(19)26(31)28-21-10-12-22(13-11-21)29-14-16-30(17-15-29)27(32)25-18-20-7-3-5-9-24(20)33-25/h2-13,18H,14-17H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide?
N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide has a molecular weight of 439.52 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 6497049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).