N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide

C21H19BrN4O — CID 50817965

IUPACN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrN4O/c1-15-5-4-6-16(13-15)20(27)26-21(24-14-19-7-2-3-12-23-19)25-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3,(H2,24,25,26,27)
InChIKeyZPQPCFBUEHHHAC-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.55
Rot. Bonds4

About N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide

N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide (PubChem CID 50817965) has the molecular formula C21H19BrN4O and a molecular weight of 423.31 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
PubChem CID50817965
Molecular FormulaC21H19BrN4O
Molecular Weight423.31 g/mol
Exact Mass422.07
IUPAC NameN-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=N\Cc2ccccn2)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C21H19BrN4O/c1-15-5-4-6-16(13-15)20(27)26-21(24-14-19-7-2-3-12-23-19)25-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3,(H2,24,25,26,27)
InChIKeyZPQPCFBUEHHHAC-UHFFFAOYSA-N
XLogP4.55
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.55
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-methyl-N-[N-(4-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817971
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50818035
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50817964
3-methoxy-N-[N-phenyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818075
N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methoxybenzamide
CID 50818276
methyl 3-[[N-benzoyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818417
4-chloro-N-[N-(4-ethylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818156
3-methyl-N-[N-(3-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818531
3,4-dimethyl-N-[N-(2-methylphenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50817762
4-ethyl-N-[N-(3-fluorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]benzamide
CID 50818421
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
methyl 4-[[N-(3-chlorophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]carbamoyl]benzoate
CID 50818566

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide (CID 50817965) is N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide is Cc1cccc(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-methylbenzamide?
The InChIKey is ZPQPCFBUEHHHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O/c1-15-5-4-6-16(13-15)20(27)26-21(24-14-19-7-2-3-12-23-19)25-18-10-8-17(22)9-11-18/h2-13H,14H2,1H3,(H2,24,25,26,27).
What are the key properties of N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide?
N-[N-(4-bromophenyl)-N'-(pyridin-2-ylmethyl)carbamimidoyl]-3-methylbenzamide has a molecular weight of 423.31 g/mol, XLogP of 4.55, 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-2-ylmethyl)carbamimidoyl]-3-methylbenzamide is sourced from PubChem (CID 50817965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).