N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide

C16H18FN3O — CID 104953550

IUPACN-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2cncc(F)c2)cc1
InChIInChI=1S/C16H18FN3O/c1-12-2-4-14(5-3-12)16(21)20-7-6-18-9-13-8-15(17)11-19-10-13/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,20,21)
InChIKeyPKXWOIUAIWIUTH-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.05
Rot. Bonds6

About N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide

N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide (PubChem CID 104953550) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide
PubChem CID104953550
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC NameN-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNCc2cncc(F)c2)cc1
InChIInChI=1S/C16H18FN3O/c1-12-2-4-14(5-3-12)16(21)20-7-6-18-9-13-8-15(17)11-19-10-13/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,20,21)
InChIKeyPKXWOIUAIWIUTH-UHFFFAOYSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]acetamide
CID 104953358
N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
CID 65476353
N-[2-[(4-methylphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 3338118
3-[(5-fluoro-3-pyridinyl)methylamino]propanamide
CID 104953901
N-[(5-fluoro-3-pyridinyl)methyl]-4-[4-[methyl(propanoyl)amino]phenyl]benzamide
CID 153360624
3-fluoro-5-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 86779903
N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine
CID 104953724
4-methyl-N-[2-[(2-methylphenyl)methylamino]ethyl]benzamide
CID 60964888
4-fluoro-N-[2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]ethyl]benzamide
CID 46998774
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide (CID 104953550) is N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNCc2cncc(F)c2)cc1.
What is the InChIKey of N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide?
The InChIKey is PKXWOIUAIWIUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-12-2-4-14(5-3-12)16(21)20-7-6-18-9-13-8-15(17)11-19-10-13/h2-5,8,10-11,18H,6-7,9H2,1H3,(H,20,21).
What are the key properties of N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide?
N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide has a molecular weight of 287.34 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 104953550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).