2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide

C12H21BrN2O2 — CID 156573453

IUPAC2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide
SMILESCNC(=O)CC1CCCC(NC(=O)CBr)CC1
InChIInChI=1S/C12H21BrN2O2/c1-14-11(16)7-9-3-2-4-10(6-5-9)15-12(17)8-13/h9-10H,2-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyDBVLOZXIRKANSP-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide

2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide (PubChem CID 156573453) has the molecular formula C12H21BrN2O2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide
PubChem CID156573453
Molecular FormulaC12H21BrN2O2
Molecular Weight305.22 g/mol
Exact Mass304.08
IUPAC Name2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide
SMILESCNC(=O)CC1CCCC(NC(=O)CBr)CC1
InChIInChI=1S/C12H21BrN2O2/c1-14-11(16)7-9-3-2-4-10(6-5-9)15-12(17)8-13/h9-10H,2-8H2,1H3,(H,14,16)(H,15,17)
InChIKeyDBVLOZXIRKANSP-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.58
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

2-cyclobutyl-N-methylacetamide
CID 57296172
2-cyclobutyl-N-[4-(methylamino)cyclohexyl]acetamide
CID 103162228
N-cyclopentyl-2-cyclopropylacetamide
CID 60753480
N-methyl-4-[2-(methylamino)-2-oxoethyl]cyclohexane-1-carboxamide
CID 155198720
2-bromo-N-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 63679501
5-[[2-[5-[(2-cycloheptylacetyl)amino]cyclooctyl]acetyl]amino]cyclooctane-1-carboxylic acid
CID 163822868
4-[(2-cyclohexylacetyl)amino]-N-[2-(methylamino)ethyl]cyclohexane-1-carboxamide
CID 119502006
N-(3-aminocyclohexyl)-2-cyclopropylacetamide
CID 83619282
2-[4-(3-cyclobutylpropanoylamino)cyclohexyl]acetic acid
CID 116817195
2-(4-aminocyclohexyl)-N-(4-ethylcyclohexyl)acetamide
CID 62782919
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
2-[4-(1-aminoethyl)cyclohexyl]-N-cyclohexylacetamide
CID 163685582

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide (CID 156573453) is 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide is CNC(=O)CC1CCCC(NC(=O)CBr)CC1.
What is the InChIKey of 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide?
The InChIKey is DBVLOZXIRKANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O2/c1-14-11(16)7-9-3-2-4-10(6-5-9)15-12(17)8-13/h9-10H,2-8H2,1H3,(H,14,16)(H,15,17).
What are the key properties of 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide?
2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide has a molecular weight of 305.22 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromoacetyl)amino]cycloheptyl]-N-methylacetamide is sourced from PubChem (CID 156573453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).