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

C20H21N5O2 — CID 59261279

IUPAC1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H21N5O2/c26-20(22-11-15-4-2-1-3-5-15)24-16-6-7-19-18(10-16)25(8-9-27-19)13-17-12-21-14-23-17/h1-7,10,12,14H,8-9,11,13H2,(H,21,23)(H2,22,24,26)
InChIKeyJLPSODVZRJRLJS-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.13
Rot. Bonds5

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

1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea (PubChem CID 59261279) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
PubChem CID59261279
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
SMILESO=C(NCc1ccccc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H21N5O2/c26-20(22-11-15-4-2-1-3-5-15)24-16-6-7-19-18(10-16)25(8-9-27-19)13-17-12-21-14-23-17/h1-7,10,12,14H,8-9,11,13H2,(H,21,23)(H2,22,24,26)
InChIKeyJLPSODVZRJRLJS-UHFFFAOYSA-N
XLogP3.13
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea (CID 59261279) is 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea is O=C(NCc1ccccc1)Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
The InChIKey is JLPSODVZRJRLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-20(22-11-15-4-2-1-3-5-15)24-16-6-7-19-18(10-16)25(8-9-27-19)13-17-12-21-14-23-17/h1-7,10,12,14H,8-9,11,13H2,(H,21,23)(H2,22,24,26).
What are the key properties of 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea?
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea has a molecular weight of 363.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea is sourced from PubChem (CID 59261279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).