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

C20H24N4O5 — CID 42936438

IUPAC1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
SMILESCCN1CC(CN(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])Oc2ccccc21
InChIInChI=1S/C20H24N4O5/c1-4-23-13-15(29-19-8-6-5-7-17(19)23)12-22(2)20(25)21-16-10-9-14(28-3)11-18(16)24(26)27/h5-11,15H,4,12-13H2,1-3H3,(H,21,25)
InChIKeyQRAAQCWUPYGCKV-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.35
Rot. Bonds6

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

1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea (PubChem CID 42936438) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
PubChem CID42936438
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea
SMILESCCN1CC(CN(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])Oc2ccccc21
InChIInChI=1S/C20H24N4O5/c1-4-23-13-15(29-19-8-6-5-7-17(19)23)12-22(2)20(25)21-16-10-9-14(28-3)11-18(16)24(26)27/h5-11,15H,4,12-13H2,1-3H3,(H,21,25)
InChIKeyQRAAQCWUPYGCKV-UHFFFAOYSA-N
XLogP3.35
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 24551460
4-amino-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methyl-3-nitrobenzamide
CID 40939810
N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 24551493
3,5-dichloro-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-4-methoxy-N-methylbenzamide
CID 24551459
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 95153970
1-(2-ethylphenyl)-N-(4-methoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120329
N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 95280449
1-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-(furan-2-ylmethyl)-1-methylurea
CID 51926766
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-2-nitrophenoxy)-N-methylacetamide
CID 9337612
(2S)-1-acetyl-N-[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 94033106
2-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl-methylamino]-N-(2-phenoxyphenyl)acetamide
CID 18268985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea?
The IUPAC name of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea (CID 42936438) is 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea.
What is the SMILES notation for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea?
The canonical SMILES for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea is CCN1CC(CN(C)C(=O)Nc2ccc(OC)cc2[N+](=O)[O-])Oc2ccccc21.
What is the InChIKey of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea?
The InChIKey is QRAAQCWUPYGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-4-23-13-15(29-19-8-6-5-7-17(19)23)12-22(2)20(25)21-16-10-9-14(28-3)11-18(16)24(26)27/h5-11,15H,4,12-13H2,1-3H3,(H,21,25).
What are the key properties of 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea?
1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea has a molecular weight of 400.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-3-(4-methoxy-2-nitrophenyl)-1-methylurea is sourced from PubChem (CID 42936438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).