methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C15H18N4O3 — CID 23729176

IUPACmethyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2
InChIInChI=1S/C15H18N4O3/c1-21-15(20)18-11-2-3-14-13(8-11)19(6-7-22-14)5-4-12-9-16-10-17-12/h2-3,8-10H,4-7H2,1H3,(H,16,17)(H,18,20)
InChIKeyLNBWITINLYGSRR-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.03
Rot. Bonds4

About methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 23729176) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID23729176
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Namemethyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2
InChIInChI=1S/C15H18N4O3/c1-21-15(20)18-11-2-3-14-13(8-11)19(6-7-22-14)5-4-12-9-16-10-17-12/h2-3,8-10H,4-7H2,1H3,(H,16,17)(H,18,20)
InChIKeyLNBWITINLYGSRR-UHFFFAOYSA-N
XLogP2.03
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 23729176) is methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1ccc2c(c1)N(CCc1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is LNBWITINLYGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-21-15(20)18-11-2-3-14-13(8-11)19(6-7-22-14)5-4-12-9-16-10-17-12/h2-3,8-10H,4-7H2,1H3,(H,16,17)(H,18,20).
What are the key properties of methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 302.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-(1H-imidazol-5-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 23729176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).