N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide

C21H27ClN4O4 — CID 166740287

IUPACN-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21
InChIInChI=1S/C21H27ClN4O4/c1-16(27)24-10-4-2-3-6-20(28)26-12-13-30-19-8-7-17(14-18(19)26)25(11-5-9-23)21(29)15-22/h7-8,14H,2-6,10-13,15H2,1H3,(H,24,27)
InChIKeyKBALBCDAWYNQIP-UHFFFAOYSA-N
MW434.92 g/mol
LogP2.59
Rot. Bonds10

About N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide

N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide (PubChem CID 166740287) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound NameN-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide
PubChem CID166740287
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC NameN-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide
SMILESCC(=O)NCCCCCC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21
InChIInChI=1S/C21H27ClN4O4/c1-16(27)24-10-4-2-3-6-20(28)26-12-13-30-19-8-7-17(14-18(19)26)25(11-5-9-23)21(29)15-22/h7-8,14H,2-6,10-13,15H2,1H3,(H,24,27)
InChIKeyKBALBCDAWYNQIP-UHFFFAOYSA-N
XLogP2.59
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide with MolForge

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Related Compounds

tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156853220
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
3-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 118225604
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 22512754
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688
N-[5-[[2-[7-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]pentyl]-2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 177375308
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 22512957
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
4-chloro-N-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutyl]benzamide
CID 32611678

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide?
The IUPAC name of N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide (CID 166740287) is N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide?
The canonical SMILES for N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide is CC(=O)NCCCCCC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21.
What is the InChIKey of N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide?
The InChIKey is KBALBCDAWYNQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-16(27)24-10-4-2-3-6-20(28)26-12-13-30-19-8-7-17(14-18(19)26)25(11-5-9-23)21(29)15-22/h7-8,14H,2-6,10-13,15H2,1H3,(H,24,27).
What are the key properties of N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide?
N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide has a molecular weight of 434.92 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 166740287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).