4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid

C17H24F3N3O3 — CID 122021394

IUPAC4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C17H24F3N3O3/c1-22(2)9-10-23(16(26)21-8-4-7-15(24)25)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyIVGUGRUHASWOAC-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.64
Rot. Bonds9

About 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid

4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid (PubChem CID 122021394) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
PubChem CID122021394
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
SMILESCN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C17H24F3N3O3/c1-22(2)9-10-23(16(26)21-8-4-7-15(24)25)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,21,26)(H,24,25)
InChIKeyIVGUGRUHASWOAC-UHFFFAOYSA-N
XLogP2.64
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065197
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
CID 122021633
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598768
3-[methyl-[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 60988760
2-amino-N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993063
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolidine-3-carboxamide
CID 75613825
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid (CID 122021394) is 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid is CN(C)CCN(Cc1cccc(C(F)(F)F)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid?
The InChIKey is IVGUGRUHASWOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-22(2)9-10-23(16(26)21-8-4-7-15(24)25)12-13-5-3-6-14(11-13)17(18,19)20/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,21,26)(H,24,25).
What are the key properties of 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid?
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid has a molecular weight of 375.39 g/mol, XLogP of 2.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).