N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide

C25H34N2O4 — CID 70876098

IUPACN-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide
SMILESCC(C)CN(Cc1cc(O)c2c(c1)OCCCO2)C(=O)C(C)NCCc1ccccc1
InChIInChI=1S/C25H34N2O4/c1-18(2)16-27(25(29)19(3)26-11-10-20-8-5-4-6-9-20)17-21-14-22(28)24-23(15-21)30-12-7-13-31-24/h4-6,8-9,14-15,18-19,26,28H,7,10-13,16-17H2,1-3H3
InChIKeyQGBSBPCWXAKMKD-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.76
Rot. Bonds9

About N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide

N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide (PubChem CID 70876098) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide.

Molecular Properties

Compound NameN-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide
PubChem CID70876098
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC NameN-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide
SMILESCC(C)CN(Cc1cc(O)c2c(c1)OCCCO2)C(=O)C(C)NCCc1ccccc1
InChIInChI=1S/C25H34N2O4/c1-18(2)16-27(25(29)19(3)26-11-10-20-8-5-4-6-9-20)17-21-14-22(28)24-23(15-21)30-12-7-13-31-24/h4-6,8-9,14-15,18-19,26,28H,7,10-13,16-17H2,1-3H3
InChIKeyQGBSBPCWXAKMKD-UHFFFAOYSA-N
XLogP3.76
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 70876263
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
CID 58080401
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
CID 91052292
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726284
1-(2,3-dihydro-1-benzofuran-7-ylmethyl)-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 91086147
4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
CID 58080641
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726333
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726441
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
CID 58080508
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
CID 58080677

Frequently Asked Questions

What is the IUPAC name of N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide?
The IUPAC name of N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide (CID 70876098) is N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide.
What is the SMILES notation for N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide?
The canonical SMILES for N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide is CC(C)CN(Cc1cc(O)c2c(c1)OCCCO2)C(=O)C(C)NCCc1ccccc1.
What is the InChIKey of N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide?
The InChIKey is QGBSBPCWXAKMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-18(2)16-27(25(29)19(3)26-11-10-20-8-5-4-6-9-20)17-21-14-22(28)24-23(15-21)30-12-7-13-31-24/h4-6,8-9,14-15,18-19,26,28H,7,10-13,16-17H2,1-3H3.
What are the key properties of N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide?
N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide has a molecular weight of 426.56 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide is sourced from PubChem (CID 70876098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).