(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide

C25H33NO3 — CID 58080401

IUPAC(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-19(2)17-26(25(27)20(3)10-11-21-8-5-4-6-9-21)18-22-12-13-23-24(16-22)29-15-7-14-28-23/h4-6,8-9,12-13,16,19-20H,7,10-11,14-15,17-18H2,1-3H3/t20-/m1/s1
InChIKeyWATNWRNVIOSIDN-HXUWFJFHSA-N
MW395.54 g/mol
LogP5.10
Rot. Bonds8

About (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide

(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide (PubChem CID 58080401) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
PubChem CID58080401
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide
SMILESCC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H](C)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-19(2)17-26(25(27)20(3)10-11-21-8-5-4-6-9-21)18-22-12-13-23-24(16-22)29-15-7-14-28-23/h4-6,8-9,12-13,16,19-20H,7,10-11,14-15,17-18H2,1-3H3/t20-/m1/s1
InChIKeyWATNWRNVIOSIDN-HXUWFJFHSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 58080497
(3R)-1-benzyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726449
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[[methoxy(phenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 66726345
N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-2-(2-phenylethylamino)propanamide
CID 70876098
(3R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080606
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-[(2-hydroxyphenyl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
CID 57432266
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxy-N-[(2-phenylphenyl)methyl]acetamide
CID 42796369
3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 70876263
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516
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
2-[benzyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]acetic acid
CID 119196809

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide?
The IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide (CID 58080401) is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide.
What is the SMILES notation for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide?
The canonical SMILES for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide is CC(C)CN(Cc1ccc2c(c1)OCCCO2)C(=O)[C@H](C)CCc1ccccc1.
What is the InChIKey of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide?
The InChIKey is WATNWRNVIOSIDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33NO3/c1-19(2)17-26(25(27)20(3)10-11-21-8-5-4-6-9-21)18-22-12-13-23-24(16-22)29-15-7-14-28-23/h4-6,8-9,12-13,16,19-20H,7,10-11,14-15,17-18H2,1-3H3/t20-/m1/s1.
What are the key properties of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide?
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide has a molecular weight of 395.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-N-(2-methylpropyl)-4-phenylbutanamide is sourced from PubChem (CID 58080401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).