3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide

C17H25BrN2O — CID 81486868

IUPAC3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCNC1CCCCCC1
InChIInChI=1S/C17H25BrN2O/c1-13-15(9-6-10-16(13)18)17(21)20-12-11-19-14-7-4-2-3-5-8-14/h6,9-10,14,19H,2-5,7-8,11-12H2,1H3,(H,20,21)
InChIKeyVWOBPFPERVLSNA-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.80
Rot. Bonds5

About 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide

3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide (PubChem CID 81486868) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
PubChem CID81486868
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCCNC1CCCCCC1
InChIInChI=1S/C17H25BrN2O/c1-13-15(9-6-10-16(13)18)17(21)20-12-11-19-14-7-4-2-3-5-8-14/h6,9-10,14,19H,2-5,7-8,11-12H2,1H3,(H,20,21)
InChIKeyVWOBPFPERVLSNA-UHFFFAOYSA-N
XLogP3.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cycloheptylamino)ethyl]-2-iodo-3-methylbenzamide
CID 103807397
3-bromo-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbenzamide
CID 79401552
N-[2-(cycloheptylamino)ethyl]-2-methoxybenzamide
CID 81487134
3-bromo-N-[[2-(bromomethyl)cyclohexyl]methyl]-2-methylbenzamide
CID 114317339
N-[2-(cycloheptylamino)ethyl]-2-methylfuran-3-carboxamide
CID 81483390
N-[2-(cyclopropylamino)ethyl]-2-methylbenzamide
CID 62663478
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
3-bromo-N-[2-(cyclopenten-1-yl)ethyl]-2-methylbenzamide
CID 113330021
N-[2-(cycloheptylamino)ethyl]-2-(trifluoromethyl)benzamide
CID 119619762
3-bromo-N-[(4-hydroxycyclohexyl)methyl]-2-methylbenzamide
CID 114146596
N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 91645413
N-[2-(cycloheptylamino)ethyl]-2-fluoro-6-methoxybenzamide
CID 119619869

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide?
The IUPAC name of 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide (CID 81486868) is 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCCNC1CCCCCC1.
What is the InChIKey of 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide?
The InChIKey is VWOBPFPERVLSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13-15(9-6-10-16(13)18)17(21)20-12-11-19-14-7-4-2-3-5-8-14/h6,9-10,14,19H,2-5,7-8,11-12H2,1H3,(H,20,21).
What are the key properties of 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide?
3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide has a molecular weight of 353.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide is sourced from PubChem (CID 81486868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).