1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

C19H22BrN3O3 — CID 3342575

IUPAC1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(OCC)c(C=NNC(=O)Nc2ccccc2C)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-4-25-17-11-18(26-5-2)15(20)10-14(17)12-21-23-19(24)22-16-9-7-6-8-13(16)3/h6-12H,4-5H2,1-3H3,(H2,22,23,24)
InChIKeyFOQUIEXVDMKSCD-UHFFFAOYSA-N
MW420.31 g/mol
LogP4.71
Rot. Bonds7

About 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea

1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (PubChem CID 3342575) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
PubChem CID3342575
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
SMILESCCOc1cc(OCC)c(C=NNC(=O)Nc2ccccc2C)cc1Br
InChIInChI=1S/C19H22BrN3O3/c1-4-25-17-11-18(26-5-2)15(20)10-14(17)12-21-23-19(24)22-16-9-7-6-8-13(16)3/h6-12H,4-5H2,1-3H3,(H2,22,23,24)
InChIKeyFOQUIEXVDMKSCD-UHFFFAOYSA-N
XLogP4.71
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea (CID 3342575) is 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is CCOc1cc(OCC)c(C=NNC(=O)Nc2ccccc2C)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
The InChIKey is FOQUIEXVDMKSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-4-25-17-11-18(26-5-2)15(20)10-14(17)12-21-23-19(24)22-16-9-7-6-8-13(16)3/h6-12H,4-5H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea?
1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea has a molecular weight of 420.31 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-diethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).