4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

C16H21BrN4O2 — CID 78108657

IUPAC4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Br)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H21BrN4O2/c1-11(2)9-14(16(23)21(4)20(3)10-18)19-15(22)12-5-7-13(17)8-6-12/h5-8,11,14H,9H2,1-4H3,(H,19,22)
InChIKeyFQQZSNLVMYLAHA-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.38
Rot. Bonds6

About 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide

4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 78108657) has the molecular formula C16H21BrN4O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
PubChem CID78108657
Molecular FormulaC16H21BrN4O2
Molecular Weight381.27 g/mol
Exact Mass380.08
IUPAC Name4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(Br)cc1)C(=O)N(C)N(C)C#N
InChIInChI=1S/C16H21BrN4O2/c1-11(2)9-14(16(23)21(4)20(3)10-18)19-15(22)12-5-7-13(17)8-6-12/h5-8,11,14H,9H2,1-4H3,(H,19,22)
InChIKeyFQQZSNLVMYLAHA-UHFFFAOYSA-N
XLogP2.38
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 78108657) is 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(Br)cc1)C(=O)N(C)N(C)C#N.
What is the InChIKey of 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is FQQZSNLVMYLAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O2/c1-11(2)9-14(16(23)21(4)20(3)10-18)19-15(22)12-5-7-13(17)8-6-12/h5-8,11,14H,9H2,1-4H3,(H,19,22).
What are the key properties of 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide?
4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 381.27 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 78108657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).