N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide

C17H22FNO2 — CID 166431573

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccc(F)c(C)c1)[C@H]1CCC[C@H]1OC
InChIInChI=1S/C17H22FNO2/c1-4-17(20)19(15-6-5-7-16(15)21-3)11-13-8-9-14(18)12(2)10-13/h4,8-10,15-16H,1,5-7,11H2,2-3H3/t15-,16+/m0/s1
InChIKeyLSJVGAQJPKSWIE-JKSUJKDBSA-N
MW291.37 g/mol
LogP3.22
Rot. Bonds5

About N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide

N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide (PubChem CID 166431573) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
PubChem CID166431573
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccc(F)c(C)c1)[C@H]1CCC[C@H]1OC
InChIInChI=1S/C17H22FNO2/c1-4-17(20)19(15-6-5-7-16(15)21-3)11-13-8-9-14(18)12(2)10-13/h4,8-10,15-16H,1,5-7,11H2,2-3H3/t15-,16+/m0/s1
InChIKeyLSJVGAQJPKSWIE-JKSUJKDBSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-methylphenyl)but-3-en-2-one
CID 141051945
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
2-N-[(4-fluoro-3-methylphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 115118030
N-cyclopentyl-4-fluoro-3-methyl-N-prop-2-enylbenzamide
CID 63213492
(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54679737
N-[(3-bromophenyl)methyl]-N-(2-cyanocyclopentyl)prop-2-enamide
CID 166423961
N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpiperidin-3-amine
CID 63643681
N-[(2,5-difluorophenyl)methyl]-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-2-enamide
CID 166419955
1-[[(4-fluoro-3-methylphenyl)methyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246561
(1S,3R,4R)-3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-4-methoxycyclohexane-1-carboxamide
CID 155496425
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
benzyl-[(3S,4R)-3-methoxypiperidin-4-yl]carbamic acid
CID 168862112

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide (CID 166431573) is N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide is C=CC(=O)N(Cc1ccc(F)c(C)c1)[C@H]1CCC[C@H]1OC.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide?
The InChIKey is LSJVGAQJPKSWIE-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-4-17(20)19(15-6-5-7-16(15)21-3)11-13-8-9-14(18)12(2)10-13/h4,8-10,15-16H,1,5-7,11H2,2-3H3/t15-,16+/m0/s1.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide?
N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide has a molecular weight of 291.37 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide is sourced from PubChem (CID 166431573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).