1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane

C15H23BrN4O2 — CID 177155849

IUPAC1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane
SMILESCC.[H]/N=C(/c1ccc(Br)cc1NC)N(CCC=O)C(=O)NC
InChIInChI=1S/C13H17BrN4O2.C2H6/c1-16-11-8-9(14)4-5-10(11)12(15)18(6-3-7-19)13(20)17-2;1-2/h4-5,7-8,15-16H,3,6H2,1-2H3,(H,17,20);1-2H3/b15-12-;
InChIKeyDYVKPLFBPPVTSJ-OBBOLZQKSA-N
MW371.28 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane

1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane (PubChem CID 177155849) has the molecular formula C15H23BrN4O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane.

Molecular Properties

Compound Name1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane
PubChem CID177155849
Molecular FormulaC15H23BrN4O2
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane
SMILESCC.[H]/N=C(/c1ccc(Br)cc1NC)N(CCC=O)C(=O)NC
InChIInChI=1S/C13H17BrN4O2.C2H6/c1-16-11-8-9(14)4-5-10(11)12(15)18(6-3-7-19)13(20)17-2;1-2/h4-5,7-8,15-16H,3,6H2,1-2H3,(H,17,20);1-2H3/b15-12-;
InChIKeyDYVKPLFBPPVTSJ-OBBOLZQKSA-N
XLogP3.07
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(methylamino)benzenecarboximidoyl fluoride
CID 145094809
5-bromo-2-ethanimidoyl-N-methylaniline
CID 145062110
4-bromo-2-(methylamino)benzoic acid
CID 13384102
5-bromo-N-methyl-2-(methylamino)benzamide
CID 130751837
(Z)-2-[5-bromo-2-(methylamino)phenyl]but-2-enal;ethane
CID 143263053
2-[4-bromo-2-(methylamino)phenyl]-2-methylpropanal
CID 143821318
5-bromo-N-formyl-2-(methylamino)benzamide
CID 156568788
2-[4-bromo-2-(methylamino)phenoxy]acetaldehyde
CID 177054962
4-bromo-2-diazenyl-N-methylaniline
CID 149374593
(Z)-3-[4-bromo-2-(methylamino)anilino]prop-2-enamide
CID 166876939
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-bromo-N-methyl-2-phenylaniline;butanal
CID 156801590

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane?
The IUPAC name of 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane (CID 177155849) is 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane.
What is the SMILES notation for 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane?
The canonical SMILES for 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane is CC.[H]/N=C(/c1ccc(Br)cc1NC)N(CCC=O)C(=O)NC.
What is the InChIKey of 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane?
The InChIKey is DYVKPLFBPPVTSJ-OBBOLZQKSA-N. The full InChI is InChI=1S/C13H17BrN4O2.C2H6/c1-16-11-8-9(14)4-5-10(11)12(15)18(6-3-7-19)13(20)17-2;1-2/h4-5,7-8,15-16H,3,6H2,1-2H3,(H,17,20);1-2H3/b15-12-;.
What are the key properties of 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane?
1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane has a molecular weight of 371.28 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(methylamino)benzenecarboximidoyl]-3-methyl-1-(3-oxopropyl)urea;ethane is sourced from PubChem (CID 177155849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).