4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C22H20BrN5O2 — CID 50771222

IUPAC4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN5O2/c1-15(29)26-19-6-2-17(3-7-19)21(30)28-22(25-14-16-10-12-24-13-11-16)27-20-8-4-18(23)5-9-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyCLZOMSPHSKKJNX-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.20
Rot. Bonds5

About 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50771222) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50771222
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H20BrN5O2/c1-15(29)26-19-6-2-17(3-7-19)21(30)28-22(25-14-16-10-12-24-13-11-16)27-20-8-4-18(23)5-9-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyCLZOMSPHSKKJNX-UHFFFAOYSA-N
XLogP4.20
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771437
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771217
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-methoxybenzamide
CID 50773171
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773412
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
CID 46297974
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50771222) is 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is CC(=O)Nc1ccc(C(=O)N/C(=N\Cc2ccncc2)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is CLZOMSPHSKKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-15(29)26-19-6-2-17(3-7-19)21(30)28-22(25-14-16-10-12-24-13-11-16)27-20-8-4-18(23)5-9-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30).
What are the key properties of 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 466.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50771222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).