N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide

C27H30F2N4O2 — CID 42817286

IUPACN-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESCN(C)CCN(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30F2N4O2/c1-31(2)14-15-33(27(35)19-8-10-22(28)11-9-19)18-21-17-24(12-13-25(21)32(3)4)30-26(34)20-6-5-7-23(29)16-20/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,34)
InChIKeyKVZYWKIYBYPXGX-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.49
Rot. Bonds9

About N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide

N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 42817286) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID42817286
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC NameN-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
SMILESCN(C)CCN(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H30F2N4O2/c1-31(2)14-15-33(27(35)19-8-10-22(28)11-9-19)18-21-17-24(12-13-25(21)32(3)4)30-26(34)20-6-5-7-23(29)16-20/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,34)
InChIKeyKVZYWKIYBYPXGX-UHFFFAOYSA-N
XLogP4.49
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-[(2R)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128624
N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
CID 46111096
N-benzyl-N-[[2-(dimethylamino)-5-(propanoylamino)phenyl]methyl]-3-fluorobenzamide
CID 42816290
N-[[2-(dimethylamino)-5-[(3-fluorobenzoyl)amino]phenyl]methyl]-3-methyl-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 93129457
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(2S)-3-methylbutan-2-yl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128643
ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate
CID 46111240
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128767
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
1-N-(3-fluorophenyl)-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109049096
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 93128420
N-[3-[[3-aminopropyl(benzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 23824934

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide (CID 42817286) is N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide is CN(C)CCN(Cc1cc(NC(=O)c2cccc(F)c2)ccc1N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is KVZYWKIYBYPXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-31(2)14-15-33(27(35)19-8-10-22(28)11-9-19)18-21-17-24(12-13-25(21)32(3)4)30-26(34)20-6-5-7-23(29)16-20/h5-13,16-17H,14-15,18H2,1-4H3,(H,30,34).
What are the key properties of N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide?
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 480.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 42817286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).