N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

C25H25ClN2O5 — CID 42407990

IUPACN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc(OC)c1OC
InChIInChI=1S/C25H25ClN2O5/c1-30-21-8-15(9-22(31-2)25(21)32-3)10-23(29)28-14-19-12-17-11-18(26)13-20(24(17)33-19)16-4-6-27-7-5-16/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyKKWWAMLOSUOKPP-IBGZPJMESA-N
MW468.94 g/mol
LogP4.09
Rot. Bonds8

About N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide

N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 42407990) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID42407990
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC NameN-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc(OC)c1OC
InChIInChI=1S/C25H25ClN2O5/c1-30-21-8-15(9-22(31-2)25(21)32-3)10-23(29)28-14-19-12-17-11-18(26)13-20(24(17)33-19)16-4-6-27-7-5-16/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,29)/t19-/m0/s1
InChIKeyKKWWAMLOSUOKPP-IBGZPJMESA-N
XLogP4.09
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 42246262
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 125158691
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 25465217
N-[[(2R)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,4-difluorobenzamide
CID 42164441
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
CID 42433037
methyl 4-[(2S)-5-chloro-2-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42190030
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 42212992
methyl 4-[[(2R)-7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methylamino]-4-oxobutanoate
CID 42501902
methyl 4-[(2S)-5-chloro-2-[[3-(3-methylpyrazol-1-yl)propanoylamino]methyl]-2,3-dihydro-1-benzofuran-7-yl]benzoate
CID 42318994
N-[[(2S)-7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 42452171
3-(3,4-dimethoxyphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42248339

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 42407990) is N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)NC[C@@H]2Cc3cc(Cl)cc(-c4ccncc4)c3O2)cc(OC)c1OC.
What is the InChIKey of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is KKWWAMLOSUOKPP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-30-21-8-15(9-22(31-2)25(21)32-3)10-23(29)28-14-19-12-17-11-18(26)13-20(24(17)33-19)16-4-6-27-7-5-16/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,29)/t19-/m0/s1.
What are the key properties of N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide?
N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 468.94 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-chloro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 42407990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).