5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

C22H25ClN2O2 — CID 35576709

IUPAC5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N(C)C)cc1
InChIInChI=1S/C22H25ClN2O2/c1-13-6-8-16(9-7-13)19(25(4)5)12-24-22(26)21-15(3)17-11-18(23)14(2)10-20(17)27-21/h6-11,19H,12H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyXZQUTBHZWXBYAW-IBGZPJMESA-N
MW384.91 g/mol
LogP5.04
Rot. Bonds5

About 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide

5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 35576709) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
PubChem CID35576709
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC Name5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N(C)C)cc1
InChIInChI=1S/C22H25ClN2O2/c1-13-6-8-16(9-7-13)19(25(4)5)12-24-22(26)21-15(3)17-11-18(23)14(2)10-20(17)27-21/h6-11,19H,12H2,1-5H3,(H,24,26)/t19-/m0/s1
InChIKeyXZQUTBHZWXBYAW-IBGZPJMESA-N
XLogP5.04
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide (CID 35576709) is 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is Cc1ccc([C@H](CNC(=O)c2oc3cc(C)c(Cl)cc3c2C)N(C)C)cc1.
What is the InChIKey of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is XZQUTBHZWXBYAW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-13-6-8-16(9-7-13)19(25(4)5)12-24-22(26)21-15(3)17-11-18(23)14(2)10-20(17)27-21/h6-11,19H,12H2,1-5H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide?
5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35576709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).