3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

C22H20BrN5O2 — CID 50817633

IUPAC3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1
InChIInChI=1S/C22H20BrN5O2/c1-15(29)26-19-8-2-6-17(11-19)21(30)28-22(25-14-16-5-4-10-24-13-16)27-20-9-3-7-18(23)12-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyFXXJWRCKLDPSDN-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.20
Rot. Bonds5

About 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide

3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50817633) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
PubChem CID50817633
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1
InChIInChI=1S/C22H20BrN5O2/c1-15(29)26-19-8-2-6-17(11-19)21(30)28-22(25-14-16-5-4-10-24-13-16)27-20-9-3-7-18(23)12-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30)
InChIKeyFXXJWRCKLDPSDN-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

3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818168
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
3-fluoro-N-[N-(4-fluorophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817628

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide (CID 50817633) is 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is CC(=O)Nc1cccc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1.
What is the InChIKey of 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is FXXJWRCKLDPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-15(29)26-19-8-2-6-17(11-19)21(30)28-22(25-14-16-5-4-10-24-13-16)27-20-9-3-7-18(23)12-20/h2-13H,14H2,1H3,(H,26,29)(H2,25,27,28,30).
What are the key properties of 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide?
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-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 3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50817633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).