1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea

C22H20N4O4 — CID 4546074

IUPAC1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N4O4/c1-16-4-2-3-5-21(16)24-22(27)25-23-14-17-8-12-20(13-9-17)30-15-18-6-10-19(11-7-18)26(28)29/h2-14H,15H2,1H3,(H2,24,25,27)
InChIKeyAEIAKPDHUOHHPZ-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.64
Rot. Bonds7

About 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea

1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea (PubChem CID 4546074) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
PubChem CID4546074
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
SMILESCc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H20N4O4/c1-16-4-2-3-5-21(16)24-22(27)25-23-14-17-8-12-20(13-9-17)30-15-18-6-10-19(11-7-18)26(28)29/h2-14H,15H2,1H3,(H2,24,25,27)
InChIKeyAEIAKPDHUOHHPZ-UHFFFAOYSA-N
XLogP4.64
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]urea
CID 4309839
1-[[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5227027
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
1-(2-methylphenyl)-3-[[4-(2-methylpropoxy)phenyl]methylideneamino]urea
CID 926788
N'-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 4107522
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245239
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea (CID 4546074) is 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea is Cc1ccccc1NC(=O)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea?
The InChIKey is AEIAKPDHUOHHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-16-4-2-3-5-21(16)24-22(27)25-23-14-17-8-12-20(13-9-17)30-15-18-6-10-19(11-7-18)26(28)29/h2-14H,15H2,1H3,(H2,24,25,27).
What are the key properties of 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea?
1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea has a molecular weight of 404.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea is sourced from PubChem (CID 4546074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).