2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

C22H27ClN2O3 — CID 8599013

IUPAC2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
SMILESCCOc1cc2c(cc1CNC(=O)CN[C@@H](C)c1ccccc1Cl)O[C@@H](C)C2
InChIInChI=1S/C22H27ClN2O3/c1-4-27-20-10-16-9-14(2)28-21(16)11-17(20)12-25-22(26)13-24-15(3)18-7-5-6-8-19(18)23/h5-8,10-11,14-15,24H,4,9,12-13H2,1-3H3,(H,25,26)/t14-,15-/m0/s1
InChIKeyVPUDJNIKBPUEOL-GJZGRUSLSA-N
MW402.92 g/mol
LogP4.03
Rot. Bonds8

About 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (PubChem CID 8599013) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
PubChem CID8599013
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
SMILESCCOc1cc2c(cc1CNC(=O)CN[C@@H](C)c1ccccc1Cl)O[C@@H](C)C2
InChIInChI=1S/C22H27ClN2O3/c1-4-27-20-10-16-9-14(2)28-21(16)11-17(20)12-25-22(26)13-24-15(3)18-7-5-6-8-19(18)23/h5-8,10-11,14-15,24H,4,9,12-13H2,1-3H3,(H,25,26)/t14-,15-/m0/s1
InChIKeyVPUDJNIKBPUEOL-GJZGRUSLSA-N
XLogP4.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 8637495
N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
2-ethoxy-N-[2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398889
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
N-[2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 24550219
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268865
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-1H-indazole-3-carboxamide
CID 9268869
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
2-(4-bromophenyl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 9398495
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide
CID 31948868

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide (CID 8599013) is 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is CCOc1cc2c(cc1CNC(=O)CN[C@@H](C)c1ccccc1Cl)O[C@@H](C)C2.
What is the InChIKey of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
The InChIKey is VPUDJNIKBPUEOL-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-4-27-20-10-16-9-14(2)28-21(16)11-17(20)12-25-22(26)13-24-15(3)18-7-5-6-8-19(18)23/h5-8,10-11,14-15,24H,4,9,12-13H2,1-3H3,(H,25,26)/t14-,15-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide?
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide has a molecular weight of 402.92 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]acetamide is sourced from PubChem (CID 8599013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).