N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide

C13H16BrCl2N3O — CID 107790106

IUPACN-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H16BrCl2N3O/c14-9-2-3-10(13(16)12(9)15)18-11(20)8-19-6-1-4-17-5-7-19/h2-3,17H,1,4-8H2,(H,18,20)
InChIKeyQWEXGAGCCSCUCT-UHFFFAOYSA-N
MW381.10 g/mol
LogP2.99
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide

N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide (PubChem CID 107790106) has the molecular formula C13H16BrCl2N3O and a molecular weight of 381.10 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide
PubChem CID107790106
Molecular FormulaC13H16BrCl2N3O
Molecular Weight381.10 g/mol
Exact Mass378.99
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H16BrCl2N3O/c14-9-2-3-10(13(16)12(9)15)18-11(20)8-19-6-1-4-17-5-7-19/h2-3,17H,1,4-8H2,(H,18,20)
InChIKeyQWEXGAGCCSCUCT-UHFFFAOYSA-N
XLogP2.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.10
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,3-dichlorophenyl)-2-piperazin-1-ylacetamide
CID 107790162
N-(2-bromo-5-methylphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82756955
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
2-(1,4-diazepan-1-yl)-N-(2,5-dichlorophenyl)acetamide;hydrochloride
CID 119906433
N-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
N-(2-chloro-4-cyanophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 107808016
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 62839797
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706
N-(5-bromo-2-chlorophenyl)-2-piperazin-1-ylacetamide
CID 62908578
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-(4-bromo-3-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 82868382
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide (CID 107790106) is N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide is O=C(CN1CCCNCC1)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
The InChIKey is QWEXGAGCCSCUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2N3O/c14-9-2-3-10(13(16)12(9)15)18-11(20)8-19-6-1-4-17-5-7-19/h2-3,17H,1,4-8H2,(H,18,20).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide?
N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide has a molecular weight of 381.10 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-2-(1,4-diazepan-1-yl)acetamide is sourced from PubChem (CID 107790106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).