2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide

C25H31ClN2O3 — CID 167960564

IUPAC2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide
SMILESCN(CCCCN(C)C(=O)c1ccccc1Cl)C(=O)Cc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C25H31ClN2O3/c1-25(2)17-19-11-9-10-18(23(19)31-25)16-22(29)27(3)14-7-8-15-28(4)24(30)20-12-5-6-13-21(20)26/h5-6,9-13H,7-8,14-17H2,1-4H3
InChIKeyGQOCGJQXYVRFGG-UHFFFAOYSA-N
MW442.99 g/mol
LogP4.61
Rot. Bonds8

About 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide

2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide (PubChem CID 167960564) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide
PubChem CID167960564
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC Name2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide
SMILESCN(CCCCN(C)C(=O)c1ccccc1Cl)C(=O)Cc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C25H31ClN2O3/c1-25(2)17-19-11-9-10-18(23(19)31-25)16-22(29)27(3)14-7-8-15-28(4)24(30)20-12-5-6-13-21(20)26/h5-6,9-13H,7-8,14-17H2,1-4H3
InChIKeyGQOCGJQXYVRFGG-UHFFFAOYSA-N
XLogP4.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide (CID 167960564) is 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide is CN(CCCCN(C)C(=O)c1ccccc1Cl)C(=O)Cc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide?
The InChIKey is GQOCGJQXYVRFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-25(2)17-19-11-9-10-18(23(19)31-25)16-22(29)27(3)14-7-8-15-28(4)24(30)20-12-5-6-13-21(20)26/h5-6,9-13H,7-8,14-17H2,1-4H3.
What are the key properties of 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide?
2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide has a molecular weight of 442.99 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetyl]-methylamino]butyl]-N-methylbenzamide is sourced from PubChem (CID 167960564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).