[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea

C11H20BrN3O2 — CID 114328264

IUPAC[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea
SMILESCC(C)(Br)C(=O)N1CCCC(CNC(N)=O)C1
InChIInChI=1S/C11H20BrN3O2/c1-11(2,12)9(16)15-5-3-4-8(7-15)6-14-10(13)17/h8H,3-7H2,1-2H3,(H3,13,14,17)
InChIKeyVAKJLPXCLFBCTE-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.07
Rot. Bonds3

About [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea

[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea (PubChem CID 114328264) has the molecular formula C11H20BrN3O2 and a molecular weight of 306.20 g/mol. Its IUPAC name is [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea.

Molecular Properties

Compound Name[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea
PubChem CID114328264
Molecular FormulaC11H20BrN3O2
Molecular Weight306.20 g/mol
Exact Mass305.07
IUPAC Name[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea
SMILESCC(C)(Br)C(=O)N1CCCC(CNC(N)=O)C1
InChIInChI=1S/C11H20BrN3O2/c1-11(2,12)9(16)15-5-3-4-8(7-15)6-14-10(13)17/h8H,3-7H2,1-2H3,(H3,13,14,17)
InChIKeyVAKJLPXCLFBCTE-UHFFFAOYSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(carbamoylamino)methyl]-N-cyclohexylpiperidine-1-carboxamide
CID 94192168
[1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]methylurea
CID 79013238
N-[[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 97011282
[1-[3-(ethylamino)propanoyl]piperidin-3-yl]methylurea
CID 62834194
N-[[1-(2,2-dimethylpropanoyl)piperidin-3-yl]methyl]butanamide
CID 71934329
[1-(2-bromo-5-methylbenzoyl)piperidin-3-yl]methylurea
CID 80973642
[1-(2-amino-1-methylcyclopentanecarbonyl)piperidin-3-yl]methylurea
CID 82765009
[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methylurea
CID 55142865
[1-[3-(cyclopropylamino)propanoyl]piperidin-3-yl]methylurea
CID 54873222
2-[[[3-[(carbamoylamino)methyl]piperidine-1-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 122126635
3-[(carbamoylamino)methyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 47263455
[1-(2-amino-5-hydroxybenzoyl)piperidin-3-yl]methylurea
CID 107074607

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea?
The IUPAC name of [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea (CID 114328264) is [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea.
What is the SMILES notation for [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea?
The canonical SMILES for [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea is CC(C)(Br)C(=O)N1CCCC(CNC(N)=O)C1.
What is the InChIKey of [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea?
The InChIKey is VAKJLPXCLFBCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2/c1-11(2,12)9(16)15-5-3-4-8(7-15)6-14-10(13)17/h8H,3-7H2,1-2H3,(H3,13,14,17).
What are the key properties of [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea?
[1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea has a molecular weight of 306.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromo-2-methylpropanoyl)piperidin-3-yl]methylurea is sourced from PubChem (CID 114328264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).