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

C15H19N5O3 — CID 70858610

IUPAC2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESNCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H19N5O3/c16-3-5-23-15(21)19-11-1-2-14-13(7-11)20(4-6-22-14)9-12-8-17-10-18-12/h1-2,7-8,10H,3-6,9,16H2,(H,17,18)(H,19,21)
InChIKeySBZLLHCAOQHYQS-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.32
Rot. Bonds5

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

2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 70858610) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID70858610
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESNCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H19N5O3/c16-3-5-23-15(21)19-11-1-2-14-13(7-11)20(4-6-22-14)9-12-8-17-10-18-12/h1-2,7-8,10H,3-6,9,16H2,(H,17,18)(H,19,21)
InChIKeySBZLLHCAOQHYQS-UHFFFAOYSA-N
XLogP1.32
TPSA105.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 70858610) is 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is NCCOC(=O)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SBZLLHCAOQHYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c16-3-5-23-15(21)19-11-1-2-14-13(7-11)20(4-6-22-14)9-12-8-17-10-18-12/h1-2,7-8,10H,3-6,9,16H2,(H,17,18)(H,19,21).
What are the key properties of 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 317.35 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 70858610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).