3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide

C18H27FN2O — CID 144845910

IUPAC3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
SMILESCCC1CCC(C)CCN(C(=O)Nc2ccc(C)c(F)c2)C1
InChIInChI=1S/C18H27FN2O/c1-4-15-7-5-13(2)9-10-21(12-15)18(22)20-16-8-6-14(3)17(19)11-16/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3,(H,20,22)
InChIKeyYLNCMEABGIZKRQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.81
Rot. Bonds2

About 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide

3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide (PubChem CID 144845910) has the molecular formula C18H27FN2O and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
PubChem CID144845910
Molecular FormulaC18H27FN2O
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide
SMILESCCC1CCC(C)CCN(C(=O)Nc2ccc(C)c(F)c2)C1
InChIInChI=1S/C18H27FN2O/c1-4-15-7-5-13(2)9-10-21(12-15)18(22)20-16-8-6-14(3)17(19)11-16/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3,(H,20,22)
InChIKeyYLNCMEABGIZKRQ-UHFFFAOYSA-N
XLogP4.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608
(4aR,8aS)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944607
4-(2-aminoethyl)-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823381
(3aS,7aR)-N-(3-fluoro-4-methylphenyl)-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 72872228
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
2-fluoro-4-[(4-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 107793053
N-(4-chloro-3-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223585
ethyl 1-[(3-fluoro-4-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3860710
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
4-[2-[(2-cyclopentylacetyl)amino]ethyl]-N-(3-fluoro-4-methylphenyl)piperidine-1-carboxamide
CID 91913330
(3R)-N-(3,4-dimethylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111430925

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide?
The IUPAC name of 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide (CID 144845910) is 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide?
The canonical SMILES for 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide is CCC1CCC(C)CCN(C(=O)Nc2ccc(C)c(F)c2)C1.
What is the InChIKey of 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide?
The InChIKey is YLNCMEABGIZKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-4-15-7-5-13(2)9-10-21(12-15)18(22)20-16-8-6-14(3)17(19)11-16/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3,(H,20,22).
What are the key properties of 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide?
3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(3-fluoro-4-methylphenyl)-6-methylazocane-1-carboxamide is sourced from PubChem (CID 144845910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).