2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C17H18N4O3 — CID 123515365

IUPAC2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESN#CCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H18N4O3/c18-4-1-6-24-17(22)9-13-2-3-16-15(8-13)21(5-7-23-16)11-14-10-19-12-20-14/h2-3,8,10,12H,1,5-7,9,11H2,(H,19,20)
InChIKeyPPLYNIHGBFVTHO-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.81
Rot. Bonds6

About 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 123515365) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

Compound Name2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
PubChem CID123515365
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
SMILESN#CCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C17H18N4O3/c18-4-1-6-24-17(22)9-13-2-3-16-15(8-13)21(5-7-23-16)11-14-10-19-12-20-14/h2-3,8,10,12H,1,5-7,9,11H2,(H,19,20)
InChIKeyPPLYNIHGBFVTHO-UHFFFAOYSA-N
XLogP1.81
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate with MolForge

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Related Compounds

6-(4-fluoro-2-methoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134806476
CID 166107891
CID 166107891
3-{2-[(1H-imidazol-2-ylmethyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 56758361
N-[2-(1H-imidazol-5-yl)ethyl]-6-(2-methoxyphenyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805830
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808198
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809181
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809501
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
CID 23729198
4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
CID 23729382
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 23729436
8-fluoro-4-(1H-imidazol-5-ylmethyl)-N'-methoxy-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
CID 59261324
8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 59261335

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The IUPAC name of 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 123515365) is 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.
What is the SMILES notation for 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The canonical SMILES for 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is N#CCCOC(=O)Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
The InChIKey is PPLYNIHGBFVTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-4-1-6-24-17(22)9-13-2-3-16-15(8-13)21(5-7-23-16)11-14-10-19-12-20-14/h2-3,8,10,12H,1,5-7,9,11H2,(H,19,20).
What are the key properties of 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?
2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 326.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 123515365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).