tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C18H22ClN3O4 — CID 156853220

IUPACtert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)26-17(24)22-9-10-25-15-6-5-13(11-14(15)22)21(8-4-7-20)16(23)12-19/h5-6,11H,4,8-10,12H2,1-3H3
InChIKeyALQZJQWEARKRDT-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 156853220) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID156853220
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Nametert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21
InChIInChI=1S/C18H22ClN3O4/c1-18(2,3)26-17(24)22-9-10-25-15-6-5-13(11-14(15)22)21(8-4-7-20)16(23)12-19/h5-6,11H,4,8-10,12H2,1-3H3
InChIKeyALQZJQWEARKRDT-UHFFFAOYSA-N
XLogP3.31
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(6-acetamidohexanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-chloro-N-(2-cyanoethyl)acetamide
CID 166740287
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 153344422
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 52621407
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 2393435
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
tert-butyl 6-[(5-bromo-2-chloropyrimidin-4-yl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59174329
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
N-(2-cyanoethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 156853220) is tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc(N(CCC#N)C(=O)CCl)cc21.
What is the InChIKey of tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is ALQZJQWEARKRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4/c1-18(2,3)26-17(24)22-9-10-25-15-6-5-13(11-14(15)22)21(8-4-7-20)16(23)12-19/h5-6,11H,4,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-chloroacetyl)-(2-cyanoethyl)amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 156853220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).