methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate

C15H14FN3O2 — CID 4125300

IUPACmethyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCO/C(=N\Cc1cccnc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-21-15(18-10-11-3-2-8-17-9-11)19-14(20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGXBCKUKQPMRACS-UHFFFAOYSA-N
MW287.29 g/mol
LogP2.15
Rot. Bonds3

About methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate

methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate (PubChem CID 4125300) has the molecular formula C15H14FN3O2 and a molecular weight of 287.29 g/mol. Its IUPAC name is methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
PubChem CID4125300
Molecular FormulaC15H14FN3O2
Molecular Weight287.29 g/mol
Exact Mass287.11
IUPAC Namemethyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
SMILESCO/C(=N\Cc1cccnc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2/c1-21-15(18-10-11-3-2-8-17-9-11)19-14(20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,18,19,20)
InChIKeyGXBCKUKQPMRACS-UHFFFAOYSA-N
XLogP2.15
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

methyl N'-(pyridin-3-ylmethyl)-N-(thiophene-2-carbonyl)carbamimidate
CID 7306826
ethyl N-(3-methoxybenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7212555
3-fluoro-N-[N-(4-fluorophenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817628
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971
4-ethoxy-N-[N-(3-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818192
1-(4-fluorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62051227
3,4-dimethoxy-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818399
ethyl 4-[[N-(4-methylbenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]benzoate
CID 50818196
3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 94332991
3-fluoro-N-[N-phenyl-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50818460
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
4-ethoxy-N-[N-(4-ethylphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817728

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The IUPAC name of methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate (CID 4125300) is methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate.
What is the SMILES notation for methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The canonical SMILES for methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate is CO/C(=N\Cc1cccnc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
The InChIKey is GXBCKUKQPMRACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2/c1-21-15(18-10-11-3-2-8-17-9-11)19-14(20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H,18,19,20).
What are the key properties of methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate?
methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate has a molecular weight of 287.29 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-fluorobenzoyl)-N'-(pyridin-3-ylmethyl)carbamimidate is sourced from PubChem (CID 4125300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).