1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea

C20H24BrN5O2 — CID 142996291

IUPAC1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESC=NN(C)/C(=C/Br)c1cc(NC(=O)Nc2ccc(N(C)C)cc2)ccc1OC
InChIInChI=1S/C20H24BrN5O2/c1-22-26(4)18(13-21)17-12-15(8-11-19(17)28-5)24-20(27)23-14-6-9-16(10-7-14)25(2)3/h6-13H,1H2,2-5H3,(H2,23,24,27)/b18-13+
InChIKeyXETHGESQNBPUJQ-QGOAFFKASA-N
MW446.35 g/mol
LogP4.65
Rot. Bonds7

About 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea

1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 142996291) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID142996291
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea
SMILESC=NN(C)/C(=C/Br)c1cc(NC(=O)Nc2ccc(N(C)C)cc2)ccc1OC
InChIInChI=1S/C20H24BrN5O2/c1-22-26(4)18(13-21)17-12-15(8-11-19(17)28-5)24-20(27)23-14-6-9-16(10-7-14)25(2)3/h6-13H,1H2,2-5H3,(H2,23,24,27)/b18-13+
InChIKeyXETHGESQNBPUJQ-QGOAFFKASA-N
XLogP4.65
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea (CID 142996291) is 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea is C=NN(C)/C(=C/Br)c1cc(NC(=O)Nc2ccc(N(C)C)cc2)ccc1OC.
What is the InChIKey of 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is XETHGESQNBPUJQ-QGOAFFKASA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-22-26(4)18(13-21)17-12-15(8-11-19(17)28-5)24-20(27)23-14-6-9-16(10-7-14)25(2)3/h6-13H,1H2,2-5H3,(H2,23,24,27)/b18-13+.
What are the key properties of 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea?
1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 446.35 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-bromo-1-[methyl-(methylideneamino)amino]ethenyl]-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 142996291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).