2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide

C16H24BrN3O — CID 114884984

IUPAC2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
SMILESNC(=O)c1c(Br)cccc1NCCNC1CCCCCC1
InChIInChI=1S/C16H24BrN3O/c17-13-8-5-9-14(15(13)16(18)21)20-11-10-19-12-6-3-1-2-4-7-12/h5,8-9,12,19-20H,1-4,6-7,10-11H2,(H2,18,21)
InChIKeyVBOXWIXIFKTXDK-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.27
Rot. Bonds6

About 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide

2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide (PubChem CID 114884984) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide.

Molecular Properties

Compound Name2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
PubChem CID114884984
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide
SMILESNC(=O)c1c(Br)cccc1NCCNC1CCCCCC1
InChIInChI=1S/C16H24BrN3O/c17-13-8-5-9-14(15(13)16(18)21)20-11-10-19-12-6-3-1-2-4-7-12/h5,8-9,12,19-20H,1-4,6-7,10-11H2,(H2,18,21)
InChIKeyVBOXWIXIFKTXDK-UHFFFAOYSA-N
XLogP3.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-carbamoylanilino)-2-cyclohexylacetic acid
CID 114880085
2-bromo-6-(pyrrolidin-2-ylmethylamino)benzamide
CID 114884757
N-(2-bromophenyl)-3-(cyclohexylamino)propanamide
CID 109014255
2-(azepan-4-ylamino)-6-bromobenzamide
CID 107173668
2-bromo-6-(piperidin-3-ylmethylamino)benzamide
CID 114884738
3-bromo-N-[2-(cycloheptylamino)ethyl]-2-methylbenzamide
CID 81486868
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-6-bromobenzamide
CID 114884728
2-[(2-aminocyclopropyl)amino]-6-bromobenzamide
CID 114884697
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
N-[2-(2,6-dibromophenoxy)ethyl]cyclohexanamine
CID 63505937
2-[(1-amino-2-methylpropan-2-yl)amino]-6-bromobenzamide
CID 114884778
2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
CID 107280649

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide?
The IUPAC name of 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide (CID 114884984) is 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide.
What is the SMILES notation for 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide?
The canonical SMILES for 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide is NC(=O)c1c(Br)cccc1NCCNC1CCCCCC1.
What is the InChIKey of 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide?
The InChIKey is VBOXWIXIFKTXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c17-13-8-5-9-14(15(13)16(18)21)20-11-10-19-12-6-3-1-2-4-7-12/h5,8-9,12,19-20H,1-4,6-7,10-11H2,(H2,18,21).
What are the key properties of 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide?
2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide has a molecular weight of 354.29 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[2-(cycloheptylamino)ethylamino]benzamide is sourced from PubChem (CID 114884984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).