1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

C14H19N3O4 — CID 94149101

IUPAC1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCCO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H19N3O4/c1-9(16-14(20)15-5-2-6-18)10-3-4-12-11(7-10)17-13(19)8-21-12/h3-4,7,9,18H,2,5-6,8H2,1H3,(H,17,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyXVPZDWKYRGNNLY-VIFPVBQESA-N
MW293.32 g/mol
LogP0.76
Rot. Bonds5

About 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea

1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (PubChem CID 94149101) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
PubChem CID94149101
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
SMILESC[C@H](NC(=O)NCCCO)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H19N3O4/c1-9(16-14(20)15-5-2-6-18)10-3-4-12-11(7-10)17-13(19)8-21-12/h3-4,7,9,18H,2,5-6,8H2,1H3,(H,17,19)(H2,15,16,20)/t9-/m0/s1
InChIKeyXVPZDWKYRGNNLY-VIFPVBQESA-N
XLogP0.76
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94194557
1-[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94120512
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 94163839
1-[(3-methylthiophen-2-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71894686
3-(methanesulfonamido)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 71896961
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]ethylurea
CID 83110297
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
3-amino-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]butanamide;hydrochloride
CID 119728794
5-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pentanamide
CID 103529812
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea (CID 94149101) is 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is C[C@H](NC(=O)NCCCO)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
The InChIKey is XVPZDWKYRGNNLY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9(16-14(20)15-5-2-6-18)10-3-4-12-11(7-10)17-13(19)8-21-12/h3-4,7,9,18H,2,5-6,8H2,1H3,(H,17,19)(H2,15,16,20)/t9-/m0/s1.
What are the key properties of 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea?
1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea has a molecular weight of 293.32 g/mol, XLogP of 0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea is sourced from PubChem (CID 94149101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).