N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

C22H21BrN4O3 — CID 50818035

IUPACN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C22H21BrN4O3/c1-29-19-11-15(12-20(13-19)30-2)21(28)27-22(25-14-18-5-3-4-10-24-18)26-17-8-6-16(23)7-9-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyDCKUKZJMVNDHGO-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.26
Rot. Bonds6

About N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide

N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (PubChem CID 50818035) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
PubChem CID50818035
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C22H21BrN4O3/c1-29-19-11-15(12-20(13-19)30-2)21(28)27-22(25-14-18-5-3-4-10-24-18)26-17-8-6-16(23)7-9-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyDCKUKZJMVNDHGO-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'}

Analyze N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50817965
3,5-dimethoxy-N-[N'-(pyridin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 50818366
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817964
3-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
N-[N-(3,5-dimethoxyphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 46297972
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566
N-[N-(2,4-dimethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,4,5-trimethoxybenzamide
CID 50818107

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide (CID 50818035) is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)c1.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
The InChIKey is DCKUKZJMVNDHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-29-19-11-15(12-20(13-19)30-2)21(28)27-22(25-14-18-5-3-4-10-24-18)26-17-8-6-16(23)7-9-17/h3-13H,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide?
N-[N-(4-bromophenyl)-N'-(pyridin-2-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-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 50818035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).