2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide

C24H39FN4O4 — CID 143168489

IUPAC2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
SMILESCCCC(C)C(NCCOc1cc(F)ccc1CCCNC)C(=O)N(C)CC(=O)NCC=O
InChIInChI=1S/C24H39FN4O4/c1-5-7-18(2)23(24(32)29(4)17-22(31)27-12-14-30)28-13-15-33-21-16-20(25)10-9-19(21)8-6-11-26-3/h9-10,14,16,18,23,26,28H,5-8,11-13,15,17H2,1-4H3,(H,27,31)
InChIKeyWZYXGVPERQVDID-UHFFFAOYSA-N
MW466.60 g/mol
LogP1.52
Rot. Bonds17

About 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide

2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide (PubChem CID 143168489) has the molecular formula C24H39FN4O4 and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide.

Molecular Properties

Compound Name2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
PubChem CID143168489
Molecular FormulaC24H39FN4O4
Molecular Weight466.60 g/mol
Exact Mass466.30
IUPAC Name2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide
SMILESCCCC(C)C(NCCOc1cc(F)ccc1CCCNC)C(=O)N(C)CC(=O)NCC=O
InChIInChI=1S/C24H39FN4O4/c1-5-7-18(2)23(24(32)29(4)17-22(31)27-12-14-30)28-13-15-33-21-16-20(25)10-9-19(21)8-6-11-26-3/h9-10,14,16,18,23,26,28H,5-8,11-13,15,17H2,1-4H3,(H,27,31)
InChIKeyWZYXGVPERQVDID-UHFFFAOYSA-N
XLogP1.52
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-chloro-2-(3-formamidopropyl)phenoxy]ethylamino]-3-ethyl-N-[2-(ethylamino)-2-oxoethyl]-N-methylpentanamide
CID 143168843
ethane;N-[2-(ethylamino)-2-oxoethyl]-2-[2-[2-(3-formamidopropyl)phenoxy]ethylamino]-N,3-dimethylbutanamide;(6E)-3-fluoroocta-1,6-diene
CID 143168627
2-[2-(5-chloro-2-ethylphenoxy)ethylamino]-N,3-dimethyl-N-(2-oxoethyl)pentanamide;ethane;1-ethyl-4-methylbenzene;N-methyl-2-(methylamino)acetamide
CID 143168602
2-[[2-[2-[2-(3-aminopropyl)-5-fluorophenoxy]ethylamino]-2-cyclopropylacetyl]-methylamino]-N-ethylpropanamide
CID 123292467
2-chloro-1-ethyl-4-methylbenzene;2-cyclopropyl-N-methyl-2-[2-[2-[3-[[2-(methylamino)acetyl]amino]propyl]phenoxy]ethylamino]-N-(2-oxoethyl)acetamide
CID 143168517
(2S)-2-(4-fluorophenoxy)-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylpropanamide
CID 94777102
2-(2-butoxy-5-fluorophenyl)acetaldehyde
CID 122648996
2-(2-chloro-4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide
CID 119429515
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 107698300
2-[5-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methoxypropyl)acetamide
CID 63366214
2-[2-(2-aminopropyl)-4-fluorophenoxy]-N-butylacetamide
CID 107700905
2-(2-bromo-4-fluorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431551

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide?
The IUPAC name of 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide (CID 143168489) is 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide.
What is the SMILES notation for 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide?
The canonical SMILES for 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide is CCCC(C)C(NCCOc1cc(F)ccc1CCCNC)C(=O)N(C)CC(=O)NCC=O.
What is the InChIKey of 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide?
The InChIKey is WZYXGVPERQVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39FN4O4/c1-5-7-18(2)23(24(32)29(4)17-22(31)27-12-14-30)28-13-15-33-21-16-20(25)10-9-19(21)8-6-11-26-3/h9-10,14,16,18,23,26,28H,5-8,11-13,15,17H2,1-4H3,(H,27,31).
What are the key properties of 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide?
2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide has a molecular weight of 466.60 g/mol, XLogP of 1.52, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-fluoro-2-[3-(methylamino)propyl]phenoxy]ethylamino]-N,3-dimethyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide is sourced from PubChem (CID 143168489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).