3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea

C18H29BrN4O — CID 123266015

IUPAC3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCC(C)C(C)(C(N)=NC(=O)N(C)CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O/c1-13(2)18(3,14-7-9-15(19)10-8-14)16(20)21-17(24)23(6)12-11-22(4)5/h7-10,13H,11-12H2,1-6H3,(H2,20,21,24)
InChIKeyZLTZVKILPLFKCQ-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.33
Rot. Bonds6

About 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea

3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea (PubChem CID 123266015) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea
PubChem CID123266015
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea
SMILESCC(C)C(C)(C(N)=NC(=O)N(C)CCN(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O/c1-13(2)18(3,14-7-9-15(19)10-8-14)16(20)21-17(24)23(6)12-11-22(4)5/h7-10,13H,11-12H2,1-6H3,(H2,20,21,24)
InChIKeyZLTZVKILPLFKCQ-UHFFFAOYSA-N
XLogP3.33
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The IUPAC name of 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea (CID 123266015) is 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea.
What is the SMILES notation for 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The canonical SMILES for 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea is CC(C)C(C)(C(N)=NC(=O)N(C)CCN(C)C)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea?
The InChIKey is ZLTZVKILPLFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-13(2)18(3,14-7-9-15(19)10-8-14)16(20)21-17(24)23(6)12-11-22(4)5/h7-10,13H,11-12H2,1-6H3,(H2,20,21,24).
What are the key properties of 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea?
3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea has a molecular weight of 397.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-2-(4-bromophenyl)-2,3-dimethylbutylidene]-1-[2-(dimethylamino)ethyl]-1-methylurea is sourced from PubChem (CID 123266015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).