N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide

C21H18ClFN4O2 — CID 50818526

IUPACN-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
SMILESCOc1ccc(Cl)cc1N/C(=N/Cc1cccnc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN4O2/c1-29-19-8-7-16(22)11-18(19)26-21(25-13-14-4-3-9-24-12-14)27-20(28)15-5-2-6-17(23)10-15/h2-12H,13H2,1H3,(H2,25,26,27,28)
InChIKeyWTLNWNGHYIHIPR-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.28
Rot. Bonds5

About N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide

N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide (PubChem CID 50818526) has the molecular formula C21H18ClFN4O2 and a molecular weight of 412.85 g/mol. Its IUPAC name is N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
PubChem CID50818526
Molecular FormulaC21H18ClFN4O2
Molecular Weight412.85 g/mol
Exact Mass412.11
IUPAC NameN-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide
SMILESCOc1ccc(Cl)cc1N/C(=N/Cc1cccnc1)NC(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN4O2/c1-29-19-8-7-16(22)11-18(19)26-21(25-13-14-4-3-9-24-12-14)27-20(28)15-5-2-6-17(23)10-15/h2-12H,13H2,1H3,(H2,25,26,27,28)
InChIKeyWTLNWNGHYIHIPR-UHFFFAOYSA-N
XLogP4.28
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771201
3-fluoro-N-[N-(4-fluorophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817628
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
3-acetamido-N-[N-(2-methoxy-5-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-4-methylbenzamide
CID 50817479
3,4-dimethoxy-N-[N-(2-methylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818585
3-N-(5-chloro-2-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055121
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-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818521
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
N-[N-(2,5-dimethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-methylbenzamide
CID 50818468
3,4,5-trimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818157

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide?
The IUPAC name of N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide (CID 50818526) is N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide.
What is the SMILES notation for N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide?
The canonical SMILES for N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide is COc1ccc(Cl)cc1N/C(=N/Cc1cccnc1)NC(=O)c1cccc(F)c1.
What is the InChIKey of N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide?
The InChIKey is WTLNWNGHYIHIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2/c1-29-19-8-7-16(22)11-18(19)26-21(25-13-14-4-3-9-24-12-14)27-20(28)15-5-2-6-17(23)10-15/h2-12H,13H2,1H3,(H2,25,26,27,28).
What are the key properties of N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide?
N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide has a molecular weight of 412.85 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-chloro-2-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-fluorobenzamide is sourced from PubChem (CID 50818526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).