4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide

C32H40N4O2 — CID 10283821

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C32H40N4O2/c1-5-35(6-2)31(37)25-15-13-24(14-16-25)29(28-12-9-10-26-22-32(3,4)38-30(26)28)36-20-18-34(19-21-36)23-27-11-7-8-17-33-27/h7-17,29H,5-6,18-23H2,1-4H3
InChIKeyQSMSPUHBHSAIOD-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.18
Rot. Bonds8

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide (PubChem CID 10283821) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
PubChem CID10283821
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCN(Cc3ccccn3)CC2)cc1
InChIInChI=1S/C32H40N4O2/c1-5-35(6-2)31(37)25-15-13-24(14-16-25)29(28-12-9-10-26-22-32(3,4)38-30(26)28)36-20-18-34(19-21-36)23-27-11-7-8-17-33-27/h7-17,29H,5-6,18-23H2,1-4H3
InChIKeyQSMSPUHBHSAIOD-UHFFFAOYSA-N
XLogP5.18
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide (CID 10283821) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCN(Cc3ccccn3)CC2)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
The InChIKey is QSMSPUHBHSAIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2/c1-5-35(6-2)31(37)25-15-13-24(14-16-25)29(28-12-9-10-26-22-32(3,4)38-30(26)28)36-20-18-34(19-21-36)23-27-11-7-8-17-33-27/h7-17,29H,5-6,18-23H2,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide has a molecular weight of 512.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 10283821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).