2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide

C26H27ClN2O5 — CID 139990417

IUPAC2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CC2CN(Cc3ccccc3)c3cc(Cl)ccc3O2)c(OC)c1
InChIInChI=1S/C26H27ClN2O5/c1-31-19-12-23(32-2)26(24(13-19)33-3)28-25(30)14-20-16-29(15-17-7-5-4-6-8-17)21-11-18(27)9-10-22(21)34-20/h4-13,20H,14-16H2,1-3H3,(H,28,30)
InChIKeyHIPAXRYWPMNSGP-UHFFFAOYSA-N
MW482.96 g/mol
LogP5.16
Rot. Bonds8

About 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide

2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide (PubChem CID 139990417) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
PubChem CID139990417
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Name2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCOc1cc(OC)c(NC(=O)CC2CN(Cc3ccccc3)c3cc(Cl)ccc3O2)c(OC)c1
InChIInChI=1S/C26H27ClN2O5/c1-31-19-12-23(32-2)26(24(13-19)33-3)28-25(30)14-20-16-29(15-17-7-5-4-6-8-17)21-11-18(27)9-10-22(21)34-20/h4-13,20H,14-16H2,1-3H3,(H,28,30)
InChIKeyHIPAXRYWPMNSGP-UHFFFAOYSA-N
XLogP5.16
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide with MolForge

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Related Compounds

4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(phenylmethyl)butanamide
CID 16016639
4-(6-Chloro-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxo-N-(2-phenylpropyl)butanamide
CID 22512739
4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxo-N-(1-phenylethyl)butanamide
CID 22512793
4-(6-chloranyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxidanylidene-N-[3-[4-(phenylmethyl)piperidin-1-yl]propyl]butanamide
CID 22512807
N-[3-(4-Benzylpiperazin-1-YL)propyl]-4-(6-chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-YL)-4-oxobutanamide
CID 22512808
3,5-dichloro-N-[4-[3-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]propoxy]phenyl]benzamide
CID 44532236
2-(6-Chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-YL)-N-[(4-methylphenyl)methyl]acetamide
CID 16010875
4-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide
CID 16016641
1-(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 16018069
1-(6-Chloro-2-methyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 16018071
N-benzyl-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512720
N-{3-[benzyl(methyl)amino]propyl}-4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512752

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide (CID 139990417) is 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide is COc1cc(OC)c(NC(=O)CC2CN(Cc3ccccc3)c3cc(Cl)ccc3O2)c(OC)c1.
What is the InChIKey of 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
The InChIKey is HIPAXRYWPMNSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-31-19-12-23(32-2)26(24(13-19)33-3)28-25(30)14-20-16-29(15-17-7-5-4-6-8-17)21-11-18(27)9-10-22(21)34-20/h4-13,20H,14-16H2,1-3H3,(H,28,30).
What are the key properties of 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide?
2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide has a molecular weight of 482.96 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazin-2-yl)-N-(2,4,6-trimethoxyphenyl)acetamide is sourced from PubChem (CID 139990417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).