N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide

C22H21BrN4O — CID 50818249

IUPACN-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C22H21BrN4O/c1-15-5-6-18(12-16(15)2)21(28)27-22(25-14-17-4-3-11-24-13-17)26-20-9-7-19(23)8-10-20/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyBCVXPSUCZWEUAC-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.86
Rot. Bonds4

About N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide

N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide (PubChem CID 50818249) has the molecular formula C22H21BrN4O and a molecular weight of 437.34 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
PubChem CID50818249
Molecular FormulaC22H21BrN4O
Molecular Weight437.34 g/mol
Exact Mass436.09
IUPAC NameN-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc(Br)cc2)cc1C
InChIInChI=1S/C22H21BrN4O/c1-15-5-6-18(12-16(15)2)21(28)27-22(25-14-17-4-3-11-24-13-17)26-20-9-7-19(23)8-10-20/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyBCVXPSUCZWEUAC-UHFFFAOYSA-N
XLogP4.86
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
N-[N-(3-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818472
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3-acetamido-4-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818168
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
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
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818196
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
N-[N-(4-ethoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818217

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide (CID 50818249) is N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N/C(=N\Cc2cccnc2)Nc2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide?
The InChIKey is BCVXPSUCZWEUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O/c1-15-5-6-18(12-16(15)2)21(28)27-22(25-14-17-4-3-11-24-13-17)26-20-9-7-19(23)8-10-20/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide?
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide has a molecular weight of 437.34 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 50818249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).