1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea

C15H20ClN3O3 — CID 47033887

IUPAC1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H20ClN3O3/c1-2-3-4-5-6-17-15(21)19-11-8-13-12(7-10(11)16)18-14(20)9-22-13/h7-8H,2-6,9H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyQGEHAHRRLYPOGZ-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.37
Rot. Bonds6

About 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea

1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea (PubChem CID 47033887) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea.

Molecular Properties

Compound Name1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
PubChem CID47033887
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
SMILESCCCCCCNC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H20ClN3O3/c1-2-3-4-5-6-17-15(21)19-11-8-13-12(7-10(11)16)18-14(20)9-22-13/h7-8H,2-6,9H2,1H3,(H,18,20)(H2,17,19,21)
InChIKeyQGEHAHRRLYPOGZ-UHFFFAOYSA-N
XLogP3.37
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43692838
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-[3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 47029795
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
2-(azetidin-3-yl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 64617792
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 79272383
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea?
The IUPAC name of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea (CID 47033887) is 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea.
What is the SMILES notation for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea?
The canonical SMILES for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea is CCCCCCNC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea?
The InChIKey is QGEHAHRRLYPOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3/c1-2-3-4-5-6-17-15(21)19-11-8-13-12(7-10(11)16)18-14(20)9-22-13/h7-8H,2-6,9H2,1H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea?
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea has a molecular weight of 325.80 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea is sourced from PubChem (CID 47033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).