1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C20H21N3O3 — CID 86987409

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H21N3O3/c1-12(14-6-8-18-17(10-14)23-19(24)11-26-18)21-20(25)22-16-7-5-13-3-2-4-15(13)9-16/h5-10,12H,2-4,11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyHFUCJNLRUWJKGV-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.39
Rot. Bonds3

About 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 86987409) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID86987409
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H21N3O3/c1-12(14-6-8-18-17(10-14)23-19(24)11-26-18)21-20(25)22-16-7-5-13-3-2-4-15(13)9-16/h5-10,12H,2-4,11H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyHFUCJNLRUWJKGV-UHFFFAOYSA-N
XLogP3.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea with MolForge

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Related Compounds

3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17449790
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]urea
CID 28914051
1-(2,3-difluorophenyl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86856244
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94149101
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
N-(4-chloro-3-fluorophenyl)-N'-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]oxamide
CID 46199761
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 29039496
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(4-propylphenyl)ethyl]urea
CID 29057331

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 86987409) is 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is CC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is HFUCJNLRUWJKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(14-6-8-18-17(10-14)23-19(24)11-26-18)21-20(25)22-16-7-5-13-3-2-4-15(13)9-16/h5-10,12H,2-4,11H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 351.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 86987409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).