N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide

C24H21ClN2O4 — CID 78865213

IUPACN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NC(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O4/c25-19-13-16(14-20-22(19)31-12-11-30-20)15-26-24(29)21(17-7-3-1-4-8-17)27-23(28)18-9-5-2-6-10-18/h1-10,13-14,21H,11-12,15H2,(H,26,29)(H,27,28)
InChIKeyNFHQKZHKRLNHOW-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide

N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide (PubChem CID 78865213) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
PubChem CID78865213
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC NameN-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide
SMILESO=C(NC(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClN2O4/c25-19-13-16(14-20-22(19)31-12-11-30-20)15-26-24(29)21(17-7-3-1-4-8-17)27-23(28)18-9-5-2-6-10-18/h1-10,13-14,21H,11-12,15H2,(H,26,29)(H,27,28)
InChIKeyNFHQKZHKRLNHOW-UHFFFAOYSA-N
XLogP3.90
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide with MolForge

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86981002
3-chloro-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]benzamide
CID 78867495
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-phenylacetamide
CID 33479250
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-2-phenylpropanoic acid
CID 119254909
N-[(2S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31739473
6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-phenylbutanamide
CID 55467050
N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]-4-phenylbenzamide
CID 36937486
N-[2-oxo-1-phenyl-2-[[4-(phenylmethoxymethyl)phenyl]methylamino]ethyl]benzamide
CID 60553571
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide (CID 78865213) is N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide is O=C(NC(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is NFHQKZHKRLNHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-19-13-16(14-20-22(19)31-12-11-30-20)15-26-24(29)21(17-7-3-1-4-8-17)27-23(28)18-9-5-2-6-10-18/h1-10,13-14,21H,11-12,15H2,(H,26,29)(H,27,28).
What are the key properties of N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide?
N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 436.90 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 78865213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).