N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

C26H26N2O3 — CID 56582322

IUPACN,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-14H,15-20H2
InChIKeyLBJUWKOAHBTNKG-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.42
Rot. Bonds7

About N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide

N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (PubChem CID 56582322) has the molecular formula C26H26N2O3 and a molecular weight of 414.50 g/mol. Its IUPAC name is N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
PubChem CID56582322
Molecular FormulaC26H26N2O3
Molecular Weight414.50 g/mol
Exact Mass414.19
IUPAC NameN,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C26H26N2O3/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-14H,15-20H2
InChIKeyLBJUWKOAHBTNKG-UHFFFAOYSA-N
XLogP4.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,2-diphenylethyl)-4-oxobutanamide
CID 56563124
N-benzyl-N-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]methanesulfonamide
CID 100794182
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
N-[3-[benzyl(ethyl)amino]propyl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22513091
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(2S)-1-hydroxypropan-2-yl]-4-oxobutanamide
CID 97237050
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110712924
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(2,2-dimethyl-1-phenylpropyl)-4-oxobutanamide
CID 56582713
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxobutanamide
CID 56562872
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The IUPAC name of N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide (CID 56582322) is N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide.
What is the SMILES notation for N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The canonical SMILES for N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCOc2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
The InChIKey is LBJUWKOAHBTNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-25(15-16-26(30)28-17-18-31-24-14-8-7-13-23(24)28)27(19-21-9-3-1-4-10-21)20-22-11-5-2-6-12-22/h1-14H,15-20H2.
What are the key properties of N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide?
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide has a molecular weight of 414.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide is sourced from PubChem (CID 56582322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).