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

C25H27N3O3 — CID 5092049

IUPAC1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(C=NNC(=O)Nc2ccccc2C)ccc1OCc1cccc(C)c1
InChIInChI=1S/C25H27N3O3/c1-4-30-24-15-20(12-13-23(24)31-17-21-10-7-8-18(2)14-21)16-26-28-25(29)27-22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3,(H2,27,28,29)
InChIKeyUYRKGBXFVXOKBR-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.44
Rot. Bonds8

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

1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 5092049) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
PubChem CID5092049
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(C=NNC(=O)Nc2ccccc2C)ccc1OCc1cccc(C)c1
InChIInChI=1S/C25H27N3O3/c1-4-30-24-15-20(12-13-23(24)31-17-21-10-7-8-18(2)14-21)16-26-28-25(29)27-22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3,(H2,27,28,29)
InChIKeyUYRKGBXFVXOKBR-UHFFFAOYSA-N
XLogP5.44
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 3275320
N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3685018
(2S)-2-cyano-N-[(Z)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201818
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N-(2,5-dimethoxyphenyl)-N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19661521
N-(3,4-dichlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 5237961
1-(2-methylphenyl)-3-[(Z)-(3-methylphenyl)methylideneamino]urea
CID 5420606

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea (CID 5092049) is 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is CCOc1cc(C=NNC(=O)Nc2ccccc2C)ccc1OCc1cccc(C)c1.
What is the InChIKey of 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is UYRKGBXFVXOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-30-24-15-20(12-13-23(24)31-17-21-10-7-8-18(2)14-21)16-26-28-25(29)27-22-11-6-5-9-19(22)3/h5-16H,4,17H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea?
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 417.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 5092049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).