N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

C22H21BrN4O3 — CID 50817632

IUPACN-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1
InChIInChI=1S/C22H21BrN4O3/c1-29-19-9-16(10-20(12-19)30-2)21(28)27-22(25-14-15-5-4-8-24-13-15)26-18-7-3-6-17(23)11-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRMENNZUENCLAPI-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.26
Rot. Bonds6

About N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 50817632) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID50817632
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1
InChIInChI=1S/C22H21BrN4O3/c1-29-19-9-16(10-20(12-19)30-2)21(28)27-22(25-14-15-5-4-8-24-13-15)26-18-7-3-6-17(23)11-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyRMENNZUENCLAPI-UHFFFAOYSA-N
XLogP4.26
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3-methoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3,4-dimethoxy-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818500
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
3,4-dimethyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818501
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
N-[N-(4-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50818249

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 50817632) is N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\Cc2cccnc2)Nc2cccc(Br)c2)c1.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is RMENNZUENCLAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-29-19-9-16(10-20(12-19)30-2)21(28)27-22(25-14-15-5-4-8-24-13-15)26-18-7-3-6-17(23)11-18/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide has a molecular weight of 469.34 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 50817632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).