N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide

C20H29FN2O — CID 56760689

IUPACN-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC1CCCN(Cc2ccc(C)c(F)c2C)C1
InChIInChI=1S/C20H29FN2O/c1-14(2)10-19(24)22-11-17-6-5-9-23(12-17)13-18-8-7-15(3)20(21)16(18)4/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H,22,24)
InChIKeyLNIFZOVNFQNCNZ-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.74
Rot. Bonds5

About N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide

N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide (PubChem CID 56760689) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
PubChem CID56760689
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC NameN-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)NCC1CCCN(Cc2ccc(C)c(F)c2C)C1
InChIInChI=1S/C20H29FN2O/c1-14(2)10-19(24)22-11-17-6-5-9-23(12-17)13-18-8-7-15(3)20(21)16(18)4/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H,22,24)
InChIKeyLNIFZOVNFQNCNZ-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide
CID 56752294
3-methyl-N-[[(3S)-1-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]methyl]but-2-enamide
CID 95388387
N-[[(3S)-1-[[5-(2,6-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 97237498
N-[[(3S)-1-[(2-methylnaphthalen-1-yl)methyl]piperidin-3-yl]methyl]acetamide
CID 95199453
N-[[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95230004
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723823
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
N-[[(3R)-1-[(3-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-4-hydroxycyclohexane-1-carboxamide
CID 98271292
N-[[(3S)-1-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl]methyl]-3-methylbut-2-enamide
CID 95194215

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide?
The IUPAC name of N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide (CID 56760689) is N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide is CC(C)=CC(=O)NCC1CCCN(Cc2ccc(C)c(F)c2C)C1.
What is the InChIKey of N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide?
The InChIKey is LNIFZOVNFQNCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-14(2)10-19(24)22-11-17-6-5-9-23(12-17)13-18-8-7-15(3)20(21)16(18)4/h7-8,10,17H,5-6,9,11-13H2,1-4H3,(H,22,24).
What are the key properties of N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide?
N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide has a molecular weight of 332.46 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluoro-2,4-dimethylphenyl)methyl]piperidin-3-yl]methyl]-3-methylbut-2-enamide is sourced from PubChem (CID 56760689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).