N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide

C22H28FN3O — CID 112506893

IUPACN-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cccc(F)c2)N2CCCCC2)cc1
InChIInChI=1S/C22H28FN3O/c1-25(2)20-11-9-17(10-12-20)21(26-13-4-3-5-14-26)16-24-22(27)18-7-6-8-19(23)15-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H,24,27)
InChIKeyVSKVXBHOCSDEAB-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.85
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide

N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide (PubChem CID 112506893) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
PubChem CID112506893
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cccc(F)c2)N2CCCCC2)cc1
InChIInChI=1S/C22H28FN3O/c1-25(2)20-11-9-17(10-12-20)21(26-13-4-3-5-14-26)16-24-22(27)18-7-6-8-19(23)15-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H,24,27)
InChIKeyVSKVXBHOCSDEAB-UHFFFAOYSA-N
XLogP3.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
3-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 2997566
3-fluoro-N-[2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 78784235
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
N-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-fluorobenzamide
CID 112506853
3-bromo-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 51629701
3-bromo-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]benzamide
CID 29090501
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4,5-trimethoxybenzamide
CID 7496210

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide (CID 112506893) is N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide is CN(C)c1ccc(C(CNC(=O)c2cccc(F)c2)N2CCCCC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide?
The InChIKey is VSKVXBHOCSDEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-25(2)20-11-9-17(10-12-20)21(26-13-4-3-5-14-26)16-24-22(27)18-7-6-8-19(23)15-18/h6-12,15,21H,3-5,13-14,16H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide?
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide has a molecular weight of 369.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide is sourced from PubChem (CID 112506893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).