N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide

C14H18BrN3O2 — CID 91649955

IUPACN-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide
SMILESCN1CCCN(C(=O)C(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-17-7-4-8-18(10-9-17)14(20)13(19)16-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)
InChIKeyVEQZRZSMWYEOKS-UHFFFAOYSA-N
MW340.22 g/mol
LogP1.55
Rot. Bonds1

About N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide

N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide (PubChem CID 91649955) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide
PubChem CID91649955
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC NameN-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide
SMILESCN1CCCN(C(=O)C(=O)Nc2ccccc2Br)CC1
InChIInChI=1S/C14H18BrN3O2/c1-17-7-4-8-18(10-9-17)14(20)13(19)16-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19)
InChIKeyVEQZRZSMWYEOKS-UHFFFAOYSA-N
XLogP1.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide (CID 91649955) is N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide is CN1CCCN(C(=O)C(=O)Nc2ccccc2Br)CC1.
What is the InChIKey of N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide?
The InChIKey is VEQZRZSMWYEOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-17-7-4-8-18(10-9-17)14(20)13(19)16-12-6-3-2-5-11(12)15/h2-3,5-6H,4,7-10H2,1H3,(H,16,19).
What are the key properties of N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide?
N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide has a molecular weight of 340.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(4-methyl-1,4-diazepan-1-yl)-2-oxoacetamide is sourced from PubChem (CID 91649955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).