1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

C18H20N4O3 — CID 78893272

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C18H20N4O3/c1-22(2)14-6-3-12(4-7-14)10-19-18(24)20-13-5-8-15-16(9-13)25-11-17(23)21-15/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,19,20,24)
InChIKeyTUIZNIXPQKFWMX-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.41
Rot. Bonds4

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea

1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (PubChem CID 78893272) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
PubChem CID78893272
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
SMILESCN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1
InChIInChI=1S/C18H20N4O3/c1-22(2)14-6-3-12(4-7-14)10-19-18(24)20-13-5-8-15-16(9-13)25-11-17(23)21-15/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,19,20,24)
InChIKeyTUIZNIXPQKFWMX-UHFFFAOYSA-N
XLogP2.41
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893078
1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893386
7-[(4-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24867130
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 78893392
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893267
4-[[[4-(dimethylamino)phenyl]carbamoylamino]methyl]benzoic acid
CID 108894779
trans-(1R,3R)-2,2-dimethyl-3-[(3-oxo-4H-1,4-benzoxazin-7-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 95391684
1-(3-chlorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 27869113
4-(dimethylamino)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110795832
1-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
CID 154754509

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea (CID 78893272) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is CN(C)c1ccc(CNC(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
The InChIKey is TUIZNIXPQKFWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-22(2)14-6-3-12(4-7-14)10-19-18(24)20-13-5-8-15-16(9-13)25-11-17(23)21-15/h3-9H,10-11H2,1-2H3,(H,21,23)(H2,19,20,24).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea has a molecular weight of 340.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea is sourced from PubChem (CID 78893272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).