3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate

C18H19FN2O3 — CID 60564285

IUPAC3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCCc2cccc(C)n2)ccc1F
InChIInChI=1S/C18H19FN2O3/c1-12-5-3-6-15(20-12)7-4-10-24-18(23)14-8-9-16(19)17(11-14)21-13(2)22/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyAJQQLFMKCVYHAW-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.28
Rot. Bonds6

About 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate

3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate (PubChem CID 60564285) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
PubChem CID60564285
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate
SMILESCC(=O)Nc1cc(C(=O)OCCCc2cccc(C)n2)ccc1F
InChIInChI=1S/C18H19FN2O3/c1-12-5-3-6-15(20-12)7-4-10-24-18(23)14-8-9-16(19)17(11-14)21-13(2)22/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,22)
InChIKeyAJQQLFMKCVYHAW-UHFFFAOYSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 3-acetamido-4-fluorobenzoate
CID 52736601
3-(6-methyl-2-pyridinyl)propyl 4-(difluoromethoxy)benzoate
CID 78840516
3-(6-methyl-2-pyridinyl)propyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 78769337
1,3-thiazol-5-ylmethyl 3-acetamido-4-fluorobenzoate
CID 75518259
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-acetamido-4-fluorobenzoate
CID 47585429
methyl 4-[3-[3-(6-methyl-2-pyridinyl)propoxy]-3-oxoprop-1-enyl]benzoate
CID 76856623
(2,3-dimethoxyphenyl)methyl 3-acetamido-4-fluorobenzoate
CID 47069815
3-(6-methyl-2-pyridinyl)propyl 4-(4-bromophenyl)-4-oxobutanoate
CID 78769298
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
nonyl 3-[(2-fluorophenyl)carbamoyl]benzoate
CID 91740457
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
tetradecyl 3,4-difluorobenzoate
CID 91717371

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate (CID 60564285) is 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate is CC(=O)Nc1cc(C(=O)OCCCc2cccc(C)n2)ccc1F.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate?
The InChIKey is AJQQLFMKCVYHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12-5-3-6-15(20-12)7-4-10-24-18(23)14-8-9-16(19)17(11-14)21-13(2)22/h3,5-6,8-9,11H,4,7,10H2,1-2H3,(H,21,22).
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate?
3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate has a molecular weight of 330.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 3-acetamido-4-fluorobenzoate is sourced from PubChem (CID 60564285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).