N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide

C12H22BrNO2 — CID 106184471

IUPACN-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
SMILESCOCC(CBr)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H22BrNO2/c1-16-9-11(8-13)14-12(15)10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyLCBNSUTZQHQNFV-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.48
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide

N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide (PubChem CID 106184471) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
PubChem CID106184471
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide
SMILESCOCC(CBr)NC(=O)C1CCCCCC1
InChIInChI=1S/C12H22BrNO2/c1-16-9-11(8-13)14-12(15)10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyLCBNSUTZQHQNFV-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-3-methoxypropan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 106183718
N-(1-chloro-3-methoxypropan-2-yl)cyclopentanecarboxamide
CID 106182857
N-(1-bromo-3-methoxypropan-2-yl)thiane-2-carboxamide
CID 106184222
2-(cycloheptanecarbonylamino)-3-methoxypropanoic acid
CID 81077203
N-(1-bromo-3-methoxypropan-2-yl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 106184432
N-(1-bromo-3-methoxypropan-2-yl)-2-cyclobutylacetamide
CID 106184619
N-(1-bromo-3-methoxypropan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 114155231
2-(cycloheptanecarbonylamino)-4-methoxybutanoic acid
CID 55091388
N-[1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 4191585
N-[(2S)-1-hydroxybutan-2-yl]cyclohexanecarboxamide
CID 854995
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
CID 114311229
N-(1-aminobutan-2-yl)cyclooctanecarboxamide
CID 65020917

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide (CID 106184471) is N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide is COCC(CBr)NC(=O)C1CCCCCC1.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide?
The InChIKey is LCBNSUTZQHQNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-16-9-11(8-13)14-12(15)10-6-4-2-3-5-7-10/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide?
N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide has a molecular weight of 292.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)cycloheptanecarboxamide is sourced from PubChem (CID 106184471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).