1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea

C18H20N4O6 — CID 2954956

IUPAC1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea
SMILESCOc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6/c1-11-4-9-16(27-3)15(10-11)19-18(24)21-20-17(23)12(2)28-14-7-5-13(6-8-14)22(25)26/h4-10,12H,1-3H3,(H,20,23)(H2,19,21,24)
InChIKeyTUJJAKYXYATMJM-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.53
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea

1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea (PubChem CID 2954956) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea
PubChem CID2954956
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea
SMILESCOc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6/c1-11-4-9-16(27-3)15(10-11)19-18(24)21-20-17(23)12(2)28-14-7-5-13(6-8-14)22(25)26/h4-10,12H,1-3H3,(H,20,23)(H2,19,21,24)
InChIKeyTUJJAKYXYATMJM-UHFFFAOYSA-N
XLogP2.53
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
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

(2S)-N-(2-methoxy-5-methylphenyl)-2-(3-nitrophenoxy)propanamide
CID 8956638
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632230
(2S)-N-(2-methoxy-5-methylphenyl)-2-(4-nitrophenoxy)-2-phenylacetamide
CID 2632132
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
(2R)-2-(4-acetylphenoxy)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 7763707
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 26539879
2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 24511206
N'-[(2S)-2-(4-fluorophenoxy)propanoyl]-2-methoxy-5-nitrobenzohydrazide
CID 9160118
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
(2R)-N-(2-bromo-4-methylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947249
(2S)-N-(2,4-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947097
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea (CID 2954956) is 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea is COc1ccc(C)cc1NC(=O)NNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea?
The InChIKey is TUJJAKYXYATMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-11-4-9-16(27-3)15(10-11)19-18(24)21-20-17(23)12(2)28-14-7-5-13(6-8-14)22(25)26/h4-10,12H,1-3H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea?
1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea has a molecular weight of 388.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]urea is sourced from PubChem (CID 2954956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).