3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide

C20H22BrN3O2 — CID 47047817

IUPAC3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
SMILESCN1CCCN(C(=O)c2ccccc2NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrN3O2/c1-23-10-5-11-24(13-12-23)20(26)17-8-2-3-9-18(17)22-19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,25)
InChIKeyZPRCTEDAVIUWFF-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.48
Rot. Bonds3

About 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide

3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide (PubChem CID 47047817) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
PubChem CID47047817
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide
SMILESCN1CCCN(C(=O)c2ccccc2NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H22BrN3O2/c1-23-10-5-11-24(13-12-23)20(26)17-8-2-3-9-18(17)22-19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,25)
InChIKeyZPRCTEDAVIUWFF-UHFFFAOYSA-N
XLogP3.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791629
3-butyl-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 30335564
N-[2-(azocane-1-carbonyl)phenyl]-3-methylbenzamide
CID 99140359
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 39652535
3,4,5-trimethoxy-N-[2-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 3163319
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
N-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]benzamide
CID 32904614
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
5-bromo-N-[2-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 37079607
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(E)-4,4-dimethyl-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]pent-2-enamide
CID 75407410

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide?
The IUPAC name of 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide (CID 47047817) is 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide is CN1CCCN(C(=O)c2ccccc2NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide?
The InChIKey is ZPRCTEDAVIUWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-23-10-5-11-24(13-12-23)20(26)17-8-2-3-9-18(17)22-19(25)15-6-4-7-16(21)14-15/h2-4,6-9,14H,5,10-13H2,1H3,(H,22,25).
What are the key properties of 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide?
3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide has a molecular weight of 416.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 47047817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).