4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide

C21H26BrN3O — CID 67903241

IUPAC4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide
SMILES[H]/N=C1\C=CC=CC1C(N)c1ccc(C(=O)N(C)C2CCCCC2)cc1Br
InChIInChI=1S/C21H26BrN3O/c1-25(15-7-3-2-4-8-15)21(26)14-11-12-16(18(22)13-14)20(24)17-9-5-6-10-19(17)23/h5-6,9-13,15,17,20,23H,2-4,7-8,24H2,1H3/b23-19+
InChIKeyRQGVMEMZCIJEHG-FCDQGJHFSA-N
MW416.36 g/mol
LogP4.62
Rot. Bonds4

About 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide

4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide (PubChem CID 67903241) has the molecular formula C21H26BrN3O and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide
PubChem CID67903241
Molecular FormulaC21H26BrN3O
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide
SMILES[H]/N=C1\C=CC=CC1C(N)c1ccc(C(=O)N(C)C2CCCCC2)cc1Br
InChIInChI=1S/C21H26BrN3O/c1-25(15-7-3-2-4-8-15)21(26)14-11-12-16(18(22)13-14)20(24)17-9-5-6-10-19(17)23/h5-6,9-13,15,17,20,23H,2-4,7-8,24H2,1H3/b23-19+
InChIKeyRQGVMEMZCIJEHG-FCDQGJHFSA-N
XLogP4.62
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide?
The IUPAC name of 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide (CID 67903241) is 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide.
What is the SMILES notation for 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide?
The canonical SMILES for 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide is [H]/N=C1\C=CC=CC1C(N)c1ccc(C(=O)N(C)C2CCCCC2)cc1Br.
What is the InChIKey of 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide?
The InChIKey is RQGVMEMZCIJEHG-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H26BrN3O/c1-25(15-7-3-2-4-8-15)21(26)14-11-12-16(18(22)13-14)20(24)17-9-5-6-10-19(17)23/h5-6,9-13,15,17,20,23H,2-4,7-8,24H2,1H3/b23-19+.
What are the key properties of 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide?
4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide has a molecular weight of 416.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(6-iminocyclohexa-2,4-dien-1-yl)methyl]-3-bromo-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 67903241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).