1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea

C19H22N4O4 — CID 24626903

IUPAC1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
SMILESCCN1CC(CN(C)C(=O)Nc2cccc([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C19H22N4O4/c1-3-22-13-16(27-18-10-5-4-9-17(18)22)12-21(2)19(24)20-14-7-6-8-15(11-14)23(25)26/h4-11,16H,3,12-13H2,1-2H3,(H,20,24)
InChIKeyQFIDYDFALZCXEW-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.35
Rot. Bonds5

About 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea

1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea (PubChem CID 24626903) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
PubChem CID24626903
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea
SMILESCCN1CC(CN(C)C(=O)Nc2cccc([N+](=O)[O-])c2)Oc2ccccc21
InChIInChI=1S/C19H22N4O4/c1-3-22-13-16(27-18-10-5-4-9-17(18)22)12-21(2)19(24)20-14-7-6-8-15(11-14)23(25)26/h4-11,16H,3,12-13H2,1-2H3,(H,20,24)
InChIKeyQFIDYDFALZCXEW-UHFFFAOYSA-N
XLogP3.35
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-1-oxidopyridin-1-ium-2-carboxamide
CID 95142790
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3-nitrophenyl)urea
CID 39972974
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
1-[(2-chlorophenyl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 27868402
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-methylphenyl)acetamide
CID 18094513
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 31682826
N-[(2S)-1-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]-1-oxopropan-2-yl]cyclobutanecarboxamide
CID 98760933
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-[[2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]acetyl]amino]-N-methylbenzamide
CID 18094585
2-[ethyl-[(3-nitrophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62817628
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea (CID 24626903) is 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea is CCN1CC(CN(C)C(=O)Nc2cccc([N+](=O)[O-])c2)Oc2ccccc21.
What is the InChIKey of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
The InChIKey is QFIDYDFALZCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-3-22-13-16(27-18-10-5-4-9-17(18)22)12-21(2)19(24)20-14-7-6-8-15(11-14)23(25)26/h4-11,16H,3,12-13H2,1-2H3,(H,20,24).
What are the key properties of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea?
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea has a molecular weight of 370.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-1-methyl-3-(3-nitrophenyl)urea is sourced from PubChem (CID 24626903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).