N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide

C12H24BrN3O2 — CID 88872227

IUPACN-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCCNC(=O)CBr)N(C)C
InChIInChI=1S/C12H24BrN3O2/c1-9(2)7-10(16(3)4)12(18)15-6-5-14-11(17)8-13/h9-10H,5-8H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyTWQFJOPGOQEQHE-UHFFFAOYSA-N
MW322.25 g/mol
LogP0.59
Rot. Bonds8

About N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide

N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide (PubChem CID 88872227) has the molecular formula C12H24BrN3O2 and a molecular weight of 322.25 g/mol. Its IUPAC name is N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide.

Molecular Properties

Compound NameN-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide
PubChem CID88872227
Molecular FormulaC12H24BrN3O2
Molecular Weight322.25 g/mol
Exact Mass321.11
IUPAC NameN-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCCNC(=O)CBr)N(C)C
InChIInChI=1S/C12H24BrN3O2/c1-9(2)7-10(16(3)4)12(18)15-6-5-14-11(17)8-13/h9-10H,5-8H2,1-4H3,(H,14,17)(H,15,18)
InChIKeyTWQFJOPGOQEQHE-UHFFFAOYSA-N
XLogP0.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-2-(dimethylamino)-4-methylpentanamide
CID 170685872
2-(dimethylamino)-4-methyl-N-propan-2-ylpentanamide
CID 170685859
2-bromo-N-[2-(dimethylamino)propyl]acetamide
CID 63679918
2-bromo-N-(3-methylbutyl)acetamide;1-iodo-2-methylpropane
CID 157499049
(2S)-2-(dimethylamino)-4-methylpentanoic acid;hydrochloride
CID 138393753
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide
CID 54556865
2-bromo-N-[(2-methylpropylamino)methyl]acetamide
CID 142215983
(2S)-N-[4,4-bis(4-fluorophenyl)butyl]-2-(dimethylamino)-4-methylpentanamide;hydrochloride
CID 86758548
(2S)-5-[(2-bromoacetyl)amino]-N-[2-[(2-chloroacetyl)amino]ethyl]-2-methylpentanamide
CID 118136977
3-[2-[methyl((113C)methyl)amino](3,4-13C2)butanoylamino]propanoic acid
CID 135251446
2-bromo-N-[2-(dimethylsulfamoyl)ethyl]acetamide
CID 106335493
2-[[(2S)-2-[(2-bromoacetyl)amino]-4-methylpentanoyl]amino]propanoic acid
CID 141023780

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide?
The IUPAC name of N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide (CID 88872227) is N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide.
What is the SMILES notation for N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide?
The canonical SMILES for N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide is CC(C)CC(C(=O)NCCNC(=O)CBr)N(C)C.
What is the InChIKey of N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide?
The InChIKey is TWQFJOPGOQEQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BrN3O2/c1-9(2)7-10(16(3)4)12(18)15-6-5-14-11(17)8-13/h9-10H,5-8H2,1-4H3,(H,14,17)(H,15,18).
What are the key properties of N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide?
N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide has a molecular weight of 322.25 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromoacetyl)amino]ethyl]-2-(dimethylamino)-4-methylpentanamide is sourced from PubChem (CID 88872227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).