N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

C26H32N2O3 — CID 42279228

IUPACN-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-18-8-13-24-22(16-18)19(2)25(31-24)26(29)27-17-23(28-14-6-4-5-7-15-28)20-9-11-21(30-3)12-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,27,29)/t23-/m0/s1
InChIKeyBJVAAFNQSAQLRF-QHCPKHFHSA-N
MW420.55 g/mol
LogP5.41
Rot. Bonds6

About N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide

N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 42279228) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
PubChem CID42279228
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc([C@H](CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCCC2)cc1
InChIInChI=1S/C26H32N2O3/c1-18-8-13-24-22(16-18)19(2)25(31-24)26(29)27-17-23(28-14-6-4-5-7-15-28)20-9-11-21(30-3)12-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,27,29)/t23-/m0/s1
InChIKeyBJVAAFNQSAQLRF-QHCPKHFHSA-N
XLogP5.41
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 19114549
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40872184
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 40776130
5-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985399
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 26206969
N-[(2R)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 35577223
5-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 40776142
5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35343024
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 43843401
3,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052708
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985362
3,5-dimethyl-N-[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 35577669

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide (CID 42279228) is N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is COc1ccc([C@H](CNC(=O)c2oc3ccc(C)cc3c2C)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is BJVAAFNQSAQLRF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-18-8-13-24-22(16-18)19(2)25(31-24)26(29)27-17-23(28-14-6-4-5-7-15-28)20-9-11-21(30-3)12-10-20/h8-13,16,23H,4-7,14-15,17H2,1-3H3,(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide?
N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42279228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).