[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone

C26H41N3O3 — CID 70214315

IUPAC[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C26H41N3O3/c1-5-27(20(2)16-22-6-7-24-23(17-22)18-26(3,4)32-24)19-21-8-10-28(11-9-21)25(30)29-12-14-31-15-13-29/h6-7,17,20-21H,5,8-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyLBOVSGLWEBXYAF-FQEVSTJZSA-N
MW443.63 g/mol
LogP3.82
Rot. Bonds6

About [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone

[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 70214315) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID70214315
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C26H41N3O3/c1-5-27(20(2)16-22-6-7-24-23(17-22)18-26(3,4)32-24)19-21-8-10-28(11-9-21)25(30)29-12-14-31-15-13-29/h6-7,17,20-21H,5,8-16,18-19H2,1-4H3/t20-/m0/s1
InChIKeyLBOVSGLWEBXYAF-FQEVSTJZSA-N
XLogP3.82
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 70214315) is [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone is CCN(CC1CCN(C(=O)N2CCOCC2)CC1)[C@@H](C)Cc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is LBOVSGLWEBXYAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-5-27(20(2)16-22-6-7-24-23(17-22)18-26(3,4)32-24)19-21-8-10-28(11-9-21)25(30)29-12-14-31-15-13-29/h6-7,17,20-21H,5,8-16,18-19H2,1-4H3/t20-/m0/s1.
What are the key properties of [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 443.63 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(2S)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)propan-2-yl]-ethylamino]methyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 70214315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).