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

C17H24BrNO — CID 114311229

IUPACN-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
SMILESO=C(NC(CBr)Cc1ccccc1)C1CCCCCC1
InChIInChI=1S/C17H24BrNO/c18-13-16(12-14-8-4-3-5-9-14)19-17(20)15-10-6-1-2-7-11-15/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,20)
InChIKeyUDCKAPOYGWWBIR-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.08
Rot. Bonds5

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

N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide (PubChem CID 114311229) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
PubChem CID114311229
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC NameN-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide
SMILESO=C(NC(CBr)Cc1ccccc1)C1CCCCCC1
InChIInChI=1S/C17H24BrNO/c18-13-16(12-14-8-4-3-5-9-14)19-17(20)15-10-6-1-2-7-11-15/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,20)
InChIKeyUDCKAPOYGWWBIR-UHFFFAOYSA-N
XLogP4.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]cyclohexanecarboxamide
CID 110347354
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylcyclohexane-1-carboxamide
CID 164537987
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxane-3-carboxamide
CID 107861200
(3S)-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 81141325
(3R)-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 81141485
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
N-(1-bromo-3-phenylpropan-2-yl)-2-phenylacetamide
CID 114311192
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 107861462
N-(1-hydroxy-3-phenylpropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 63261072

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide?
The IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide (CID 114311229) is N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide.
What is the SMILES notation for N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide?
The canonical SMILES for N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide is O=C(NC(CBr)Cc1ccccc1)C1CCCCCC1.
What is the InChIKey of N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide?
The InChIKey is UDCKAPOYGWWBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c18-13-16(12-14-8-4-3-5-9-14)19-17(20)15-10-6-1-2-7-11-15/h3-5,8-9,15-16H,1-2,6-7,10-13H2,(H,19,20).
What are the key properties of N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide?
N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide has a molecular weight of 338.29 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-phenylpropan-2-yl)cycloheptanecarboxamide is sourced from PubChem (CID 114311229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).