N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide

C22H29FN4O — CID 7497127

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
SMILESCN1CCN([C@@H](CNC(=O)c2ccccc2F)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-25(2)18-10-8-17(9-11-18)21(27-14-12-26(3)13-15-27)16-24-22(28)19-6-4-5-7-20(19)23/h4-11,21H,12-16H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyPQTFTNCVGMVDIH-NRFANRHFSA-N
MW384.50 g/mol
LogP2.61
Rot. Bonds6

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide (PubChem CID 7497127) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
PubChem CID7497127
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide
SMILESCN1CCN([C@@H](CNC(=O)c2ccccc2F)c2ccc(N(C)C)cc2)CC1
InChIInChI=1S/C22H29FN4O/c1-25(2)18-10-8-17(9-11-18)21(27-14-12-26(3)13-15-27)16-24-22(28)19-6-4-5-7-20(19)23/h4-11,21H,12-16H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyPQTFTNCVGMVDIH-NRFANRHFSA-N
XLogP2.61
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-2,6-difluorobenzamide
CID 7496717
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 51628649
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-methylpropanamide
CID 7497230
N'-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N-ethyloxamide
CID 18583687
5-bromo-2-chloro-N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 43956712
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-phenyloxamide
CID 43996738
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546
2-fluoro-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzamide
CID 112504562
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 43956751

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide (CID 7497127) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide is CN1CCN([C@@H](CNC(=O)c2ccccc2F)c2ccc(N(C)C)cc2)CC1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide?
The InChIKey is PQTFTNCVGMVDIH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-25(2)18-10-8-17(9-11-18)21(27-14-12-26(3)13-15-27)16-24-22(28)19-6-4-5-7-20(19)23/h4-11,21H,12-16H2,1-3H3,(H,24,28)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide has a molecular weight of 384.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 7497127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).