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

C16H21N5O2 — CID 23729195

IUPAC1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
SMILESCCN(C(=O)NC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H21N5O2/c1-3-21(16(22)17-2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-18-11-19-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyWERQIVWSJIEUTO-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.97
Rot. Bonds4

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

1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea (PubChem CID 23729195) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea.

Molecular Properties

Compound Name1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
PubChem CID23729195
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea
SMILESCCN(C(=O)NC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H21N5O2/c1-3-21(16(22)17-2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-18-11-19-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyWERQIVWSJIEUTO-UHFFFAOYSA-N
XLogP1.97
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The IUPAC name of 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea (CID 23729195) is 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea.
What is the SMILES notation for 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The canonical SMILES for 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea is CCN(C(=O)NC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
The InChIKey is WERQIVWSJIEUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-21(16(22)17-2)13-4-5-15-14(8-13)20(6-7-23-15)10-12-9-18-11-19-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea?
1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea has a molecular weight of 315.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-methylurea is sourced from PubChem (CID 23729195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).