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

C26H35N3O2 — CID 11742939

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-5-28(6-2)25(30)20-12-10-19(11-13-20)23(29-16-14-27-15-17-29)22-9-7-8-21-18-26(3,4)31-24(21)22/h7-13,23,27H,5-6,14-18H2,1-4H3
InChIKeyJADQIZMTGFFEHQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.88
Rot. Bonds6

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

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide (PubChem CID 11742939) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
PubChem CID11742939
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1
InChIInChI=1S/C26H35N3O2/c1-5-28(6-2)25(30)20-12-10-19(11-13-20)23(29-16-14-27-15-17-29)22-9-7-8-21-18-26(3,4)31-24(21)22/h7-13,23,27H,5-6,14-18H2,1-4H3
InChIKeyJADQIZMTGFFEHQ-UHFFFAOYSA-N
XLogP3.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide (CID 11742939) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCNCC2)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide?
The InChIKey is JADQIZMTGFFEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-5-28(6-2)25(30)20-12-10-19(11-13-20)23(29-16-14-27-15-17-29)22-9-7-8-21-18-26(3,4)31-24(21)22/h7-13,23,27H,5-6,14-18H2,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide has a molecular weight of 421.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 11742939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).