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

C20H16BrClN4O — CID 50771102

IUPACN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16BrClN4O/c21-16-2-1-3-18(12-16)25-20(24-13-14-8-10-23-11-9-14)26-19(27)15-4-6-17(22)7-5-15/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyGYGAGMMQSBQGIB-UHFFFAOYSA-N
MW443.73 g/mol
LogP4.90
Rot. Bonds4

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

N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide (PubChem CID 50771102) has the molecular formula C20H16BrClN4O and a molecular weight of 443.73 g/mol. Its IUPAC name is N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
PubChem CID50771102
Molecular FormulaC20H16BrClN4O
Molecular Weight443.73 g/mol
Exact Mass442.02
IUPAC NameN-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
SMILESO=C(N/C(=N\Cc1ccncc1)Nc1cccc(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C20H16BrClN4O/c21-16-2-1-3-18(12-16)25-20(24-13-14-8-10-23-11-9-14)26-19(27)15-4-6-17(22)7-5-15/h1-12H,13H2,(H2,24,25,26,27)
InChIKeyGYGAGMMQSBQGIB-UHFFFAOYSA-N
XLogP4.90
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.73
LogP ≤ 54.90
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

N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-butoxybenzamide
CID 46297974
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
3,4-difluoro-N-[N-phenyl-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771443
4-acetamido-N-[N-(4-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771222
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3-acetamido-N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817633
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-chloro-N-[N-(3-methylsulfanylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771331
N-[N'-benzyl-N-(4-chlorophenyl)carbamimidoyl]benzamide
CID 139243347
N-[N-(3-bromophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 50817632
3-methoxy-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773127
N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-1,3-benzodioxole-5-carboxamide
CID 50771496

Frequently Asked Questions

What is the IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide?
The IUPAC name of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide (CID 50771102) is N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide.
What is the SMILES notation for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide?
The canonical SMILES for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide is O=C(N/C(=N\Cc1ccncc1)Nc1cccc(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide?
The InChIKey is GYGAGMMQSBQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4O/c21-16-2-1-3-18(12-16)25-20(24-13-14-8-10-23-11-9-14)26-19(27)15-4-6-17(22)7-5-15/h1-12H,13H2,(H2,24,25,26,27).
What are the key properties of N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide?
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide has a molecular weight of 443.73 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide is sourced from PubChem (CID 50771102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).