N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide

C26H36FN3O2 — CID 42380736

IUPACN-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)ccc1C
InChIInChI=1S/C26H36FN3O2/c1-20-11-12-22(16-25(20)32-4)26(31)30(15-14-28(2)3)18-21-8-7-13-29(17-21)19-23-9-5-6-10-24(23)27/h5-6,9-12,16,21H,7-8,13-15,17-19H2,1-4H3/t21-/m1/s1
InChIKeyFMYZLZGLBFNFBR-OAQYLSRUSA-N
MW441.59 g/mol
LogP4.06
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide

N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide (PubChem CID 42380736) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide
PubChem CID42380736
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC NameN-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide
SMILESCOc1cc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)ccc1C
InChIInChI=1S/C26H36FN3O2/c1-20-11-12-22(16-25(20)32-4)26(31)30(15-14-28(2)3)18-21-8-7-13-29(17-21)19-23-9-5-6-10-24(23)27/h5-6,9-12,16,21H,7-8,13-15,17-19H2,1-4H3/t21-/m1/s1
InChIKeyFMYZLZGLBFNFBR-OAQYLSRUSA-N
XLogP4.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-4-methylbenzamide
CID 23723838
2-(dimethylamino)-N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]benzamide
CID 45211956
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]cyclopropanecarboxamide
CID 25396069
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-piperidin-1-ylacetamide
CID 45207108
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 97271006
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]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45247325
N-[2-(dimethylamino)ethyl]-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]quinoxaline-5-carboxamide
CID 45172593
N-[2-(dimethylamino)ethyl]-3,3,3-trifluoro-N-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]propanamide
CID 45234068
methyl 5-[2-(dimethylamino)ethyl-[[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]amino]-5-oxopentanoate
CID 25478516
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 42393604

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide (CID 42380736) is N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide is COc1cc(C(=O)N(CCN(C)C)C[C@@H]2CCCN(Cc3ccccc3F)C2)ccc1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide?
The InChIKey is FMYZLZGLBFNFBR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-20-11-12-22(16-25(20)32-4)26(31)30(15-14-28(2)3)18-21-8-7-13-29(17-21)19-23-9-5-6-10-24(23)27/h5-6,9-12,16,21H,7-8,13-15,17-19H2,1-4H3/t21-/m1/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide?
N-[2-(dimethylamino)ethyl]-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide has a molecular weight of 441.59 g/mol, XLogP of 4.06, 9 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-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-methoxy-4-methylbenzamide is sourced from PubChem (CID 42380736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).