N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide

C22H31FN2O2 — CID 45171410

IUPACN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
SMILESC=CCC(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1
InChIInChI=1S/C22H31FN2O2/c1-2-6-22(26)25(17-20-8-5-14-27-20)15-18-10-12-24(13-11-18)16-19-7-3-4-9-21(19)23/h2-4,7,9,18,20H,1,5-6,8,10-17H2
InChIKeyNGSUYPDTJXSJDW-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.62
Rot. Bonds8

About N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide (PubChem CID 45171410) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide.

Molecular Properties

Compound NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
PubChem CID45171410
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC NameN-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide
SMILESC=CCC(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1
InChIInChI=1S/C22H31FN2O2/c1-2-6-22(26)25(17-20-8-5-14-27-20)15-18-10-12-24(13-11-18)16-19-7-3-4-9-21(19)23/h2-4,7,9,18,20H,1,5-6,8,10-17H2
InChIKeyNGSUYPDTJXSJDW-UHFFFAOYSA-N
XLogP3.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 72880001
2-(3-fluorophenyl)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 45216465
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(tetrazol-1-yl)acetamide
CID 26324074
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 26412098
1-N'-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-N'-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 45236449
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 45208136
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1H-indole-2-carboxamide
CID 26391063
(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 42522718
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 97280461
2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 97273079
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 45189592
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-1-oxido-N-[[(2R)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
CID 26407799

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide?
The IUPAC name of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide (CID 45171410) is N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide.
What is the SMILES notation for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide?
The canonical SMILES for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide is C=CCC(=O)N(CC1CCN(Cc2ccccc2F)CC1)CC1CCCO1.
What is the InChIKey of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide?
The InChIKey is NGSUYPDTJXSJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-2-6-22(26)25(17-20-8-5-14-27-20)15-18-10-12-24(13-11-18)16-19-7-3-4-9-21(19)23/h2-4,7,9,18,20H,1,5-6,8,10-17H2.
What are the key properties of N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide?
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide has a molecular weight of 374.50 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-(oxolan-2-ylmethyl)but-3-enamide is sourced from PubChem (CID 45171410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).