N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide

C23H36FN3O2 — CID 42241946

IUPACN-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide
SMILESCN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1CCOCC1
InChIInChI=1S/C23H36FN3O2/c1-25(2)12-13-27(23(28)20-9-14-29-15-10-20)17-19-6-5-11-26(16-19)18-21-7-3-4-8-22(21)24/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3/t19-/m0/s1
InChIKeyWXPFLWQTBYSCLW-IBGZPJMESA-N
MW405.56 g/mol
LogP2.85
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide

N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 42241946) has the molecular formula C23H36FN3O2 and a molecular weight of 405.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide
PubChem CID42241946
Molecular FormulaC23H36FN3O2
Molecular Weight405.56 g/mol
Exact Mass405.28
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide
SMILESCN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1CCOCC1
InChIInChI=1S/C23H36FN3O2/c1-25(2)12-13-27(23(28)20-9-14-29-15-10-20)17-19-6-5-11-26(16-19)18-21-7-3-4-8-22(21)24/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3/t19-/m0/s1
InChIKeyWXPFLWQTBYSCLW-IBGZPJMESA-N
XLogP2.85
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 25396069
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 97271006
N-[2-(dimethylamino)ethyl]-1-ethyl-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]piperidine-4-carboxamide
CID 42396155
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-piperidin-1-ylacetamide
CID 45207108
2-(2,6-difluorophenyl)-N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]acetamide
CID 42593150
N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]propanamide
CID 45234068
2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]benzamide
CID 45211956
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]cyclopropanecarboxamide
CID 25306733
N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-phenylpropanamide
CID 42245149
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]pent-4-enamide
CID 45225577
N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 97281831
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 25283890

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide (CID 42241946) is N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide is CN(C)CCN(C[C@H]1CCCN(Cc2ccccc2F)C1)C(=O)C1CCOCC1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide?
The InChIKey is WXPFLWQTBYSCLW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H36FN3O2/c1-25(2)12-13-27(23(28)20-9-14-29-15-10-20)17-19-6-5-11-26(16-19)18-21-7-3-4-8-22(21)24/h3-4,7-8,19-20H,5-6,9-18H2,1-2H3/t19-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide?
N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 405.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 42241946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).