N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

C27H32N2O2 — CID 54228499

IUPACN-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc2occ(-c3ccccc3)c2c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C27H32N2O2/c1-28(24-11-5-6-12-25(24)29-15-7-8-16-29)27(30)18-20-13-14-26-22(17-20)23(19-31-26)21-9-3-2-4-10-21/h2-4,9-10,13-14,17,19,24-25H,5-8,11-12,15-16,18H2,1H3/t24-,25-/m1/s1
InChIKeyQHNVIBPFRJWRRX-JWQCQUIFSA-N
MW416.56 g/mol
LogP5.51
Rot. Bonds5

About N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide

N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (PubChem CID 54228499) has the molecular formula C27H32N2O2 and a molecular weight of 416.56 g/mol. Its IUPAC name is N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
PubChem CID54228499
Molecular FormulaC27H32N2O2
Molecular Weight416.56 g/mol
Exact Mass416.25
IUPAC NameN-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
SMILESCN(C(=O)Cc1ccc2occ(-c3ccccc3)c2c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIInChI=1S/C27H32N2O2/c1-28(24-11-5-6-12-25(24)29-15-7-8-16-29)27(30)18-20-13-14-26-22(17-20)23(19-31-26)21-9-3-2-4-10-21/h2-4,9-10,13-14,17,19,24-25H,5-8,11-12,15-16,18H2,1H3/t24-,25-/m1/s1
InChIKeyQHNVIBPFRJWRRX-JWQCQUIFSA-N
XLogP5.51
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The IUPAC name of N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide (CID 54228499) is N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide.
What is the SMILES notation for N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The canonical SMILES for N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is CN(C(=O)Cc1ccc2occ(-c3ccccc3)c2c1)[C@@H]1CCCC[C@H]1N1CCCC1.
What is the InChIKey of N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
The InChIKey is QHNVIBPFRJWRRX-JWQCQUIFSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-28(24-11-5-6-12-25(24)29-15-7-8-16-29)27(30)18-20-13-14-26-22(17-20)23(19-31-26)21-9-3-2-4-10-21/h2-4,9-10,13-14,17,19,24-25H,5-8,11-12,15-16,18H2,1H3/t24-,25-/m1/s1.
What are the key properties of N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide?
N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide has a molecular weight of 416.56 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-phenyl-1-benzofuran-5-yl)-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide is sourced from PubChem (CID 54228499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).