N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

C25H32N2O4 — CID 9399232

IUPACN-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)O[C@@H](C)C2
InChIInChI=1S/C25H32N2O4/c1-5-16(3)23(27-24(28)18-10-8-7-9-11-18)25(29)26-15-20-14-22-19(12-17(4)31-22)13-21(20)30-6-2/h7-11,13-14,16-17,23H,5-6,12,15H2,1-4H3,(H,26,29)(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyUBUJGVOIBXMVHK-QQMNAOGKSA-N
MW424.54 g/mol
LogP3.87
Rot. Bonds9

About N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 9399232) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID9399232
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC NameN-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCOc1cc2c(cc1CNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)O[C@@H](C)C2
InChIInChI=1S/C25H32N2O4/c1-5-16(3)23(27-24(28)18-10-8-7-9-11-18)25(29)26-15-20-14-22-19(12-17(4)31-22)13-21(20)30-6-2/h7-11,13-14,16-17,23H,5-6,12,15H2,1-4H3,(H,26,29)(H,27,28)/t16-,17-,23-/m0/s1
InChIKeyUBUJGVOIBXMVHK-QQMNAOGKSA-N
XLogP3.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24550167
N-[(2S)-1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31736213
(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-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-2-oxoethyl]benzamide
CID 9398128
(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-3-methylbenzamide
CID 7670514
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-4-propan-2-yloxybenzamide
CID 18274536
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-(3-methylphenoxy)propanamide
CID 24550152
(2S)-2-[(4-chlorobenzoyl)amino]-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]pentanediamide
CID 41131346
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methoxymethyl)benzamide
CID 24550200

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 9399232) is N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is CCOc1cc2c(cc1CNC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC)O[C@@H](C)C2.
What is the InChIKey of N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is UBUJGVOIBXMVHK-QQMNAOGKSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-5-16(3)23(27-24(28)18-10-8-7-9-11-18)25(29)26-15-20-14-22-19(12-17(4)31-22)13-21(20)30-6-2/h7-11,13-14,16-17,23H,5-6,12,15H2,1-4H3,(H,26,29)(H,27,28)/t16-,17-,23-/m0/s1.
What are the key properties of N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 424.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 9399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).