N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride

C25H31ClN2O3 — CID 52985362

IUPACN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1ccc(C(CNC(=O)c2oc3cc(C)cc(C)c3c2C)N2CCCC2)cc1.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-16-13-17(2)23-18(3)24(30-22(23)14-16)25(28)26-15-21(27-11-5-6-12-27)19-7-9-20(29-4)10-8-19;/h7-10,13-14,21H,5-6,11-12,15H2,1-4H3,(H,26,28);1H
InChIKeyZUZIJWCPVLUOQT-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.36
Rot. Bonds6

About N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 52985362) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID52985362
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
SMILESCOc1ccc(C(CNC(=O)c2oc3cc(C)cc(C)c3c2C)N2CCCC2)cc1.Cl
InChIInChI=1S/C25H30N2O3.ClH/c1-16-13-17(2)23-18(3)24(30-22(23)14-16)25(28)26-15-21(27-11-5-6-12-27)19-7-9-20(29-4)10-8-19;/h7-10,13-14,21H,5-6,11-12,15H2,1-4H3,(H,26,28);1H
InChIKeyZUZIJWCPVLUOQT-UHFFFAOYSA-N
XLogP5.36
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 43843401
3,4,6-trimethyl-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35573005
3,4,6-trimethyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 43843593
3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35345195
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-5,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843761
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 19114549
N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 40776130
N-[(2R)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 42279228
3,4,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 35577586
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 26206969
5-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985399
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 17012280

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride (CID 52985362) is N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride is COc1ccc(C(CNC(=O)c2oc3cc(C)cc(C)c3c2C)N2CCCC2)cc1.Cl.
What is the InChIKey of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is ZUZIJWCPVLUOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.ClH/c1-16-13-17(2)23-18(3)24(30-22(23)14-16)25(28)26-15-21(27-11-5-6-12-27)19-7-9-20(29-4)10-8-19;/h7-10,13-14,21H,5-6,11-12,15H2,1-4H3,(H,26,28);1H.
What are the key properties of N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride?
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 442.99 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 52985362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).