ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate

C24H31FN4O4 — CID 46111240

IUPACethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate
SMILESCCCN(Cc1cc(NC(=O)NCC(=O)OCC)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O4/c1-5-13-29(23(31)17-7-9-19(25)10-8-17)16-18-14-20(11-12-21(18)28(3)4)27-24(32)26-15-22(30)33-6-2/h7-12,14H,5-6,13,15-16H2,1-4H3,(H2,26,27,32)
InChIKeyAGDOBUQCTWXACQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.63
Rot. Bonds10

About ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate

ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate (PubChem CID 46111240) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate
PubChem CID46111240
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Nameethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate
SMILESCCCN(Cc1cc(NC(=O)NCC(=O)OCC)ccc1N(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O4/c1-5-13-29(23(31)17-7-9-19(25)10-8-17)16-18-14-20(11-12-21(18)28(3)4)27-24(32)26-15-22(30)33-6-2/h7-12,14H,5-6,13,15-16H2,1-4H3,(H2,26,27,32)
InChIKeyAGDOBUQCTWXACQ-UHFFFAOYSA-N
XLogP3.63
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(butanoylamino)-2-(dimethylamino)phenyl]methyl]-4-fluoro-N-propylbenzamide
CID 46111096
N-[4-(dimethylamino)-3-[[2-(dimethylamino)ethyl-(4-fluorobenzoyl)amino]methyl]phenyl]-3-fluorobenzamide
CID 42817286
ethyl 2-[(3,4-difluorophenyl)carbamoylamino]acetate
CID 17174426
ethyl 2-[(4-fluoro-3-methylphenyl)carbamoylamino]acetate
CID 62813455
ethyl 2-[(3-fluoro-4-methylphenyl)carbamoylamino]acetate
CID 43385057
ethyl 2-[[3-(benzylcarbamoyl)-4-(dimethylamino)phenyl]carbamoylamino]acetate
CID 5240482
methyl 4-[(2-ethoxy-2-oxoethyl)carbamoylamino]benzoate
CID 127584836
ethyl 2-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]acetate
CID 60706555
ethyl 2-[[4-(dimethylamino)-3-(1-phenylethylcarbamoyl)phenyl]carbamoylamino]acetate
CID 5152715
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-2,2-dimethyl-N-propylpropanamide
CID 42816419
N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-N-propylfuran-2-carboxamide
CID 83273891
N-[[5-amino-2-(dimethylamino)phenyl]methyl]-3-methyl-N-propylbenzamide
CID 42815515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate (CID 46111240) is ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate is CCCN(Cc1cc(NC(=O)NCC(=O)OCC)ccc1N(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate?
The InChIKey is AGDOBUQCTWXACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-5-13-29(23(31)17-7-9-19(25)10-8-17)16-18-14-20(11-12-21(18)28(3)4)27-24(32)26-15-22(30)33-6-2/h7-12,14H,5-6,13,15-16H2,1-4H3,(H2,26,27,32).
What are the key properties of ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate?
ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate has a molecular weight of 458.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)-3-[[(4-fluorobenzoyl)-propylamino]methyl]phenyl]carbamoylamino]acetate is sourced from PubChem (CID 46111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).