3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide

C18H27ClF3N5O2 — CID 111667142

IUPAC3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H27ClF3N5O2/c1-4-23-17(24-8-7-15(28)27(5-2)6-3)25-9-10-29-16-14(19)11-13(12-26-16)18(20,21)22/h11-12H,4-10H2,1-3H3,(H2,23,24,25)
InChIKeyMRGOWDUJYGFACS-UHFFFAOYSA-N
MW437.89 g/mol
LogP2.95
Rot. Bonds10

About 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide

3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide (PubChem CID 111667142) has the molecular formula C18H27ClF3N5O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
PubChem CID111667142
Molecular FormulaC18H27ClF3N5O2
Molecular Weight437.89 g/mol
Exact Mass437.18
IUPAC Name3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H27ClF3N5O2/c1-4-23-17(24-8-7-15(28)27(5-2)6-3)25-9-10-29-16-14(19)11-13(12-26-16)18(20,21)22/h11-12H,4-10H2,1-3H3,(H2,23,24,25)
InChIKeyMRGOWDUJYGFACS-UHFFFAOYSA-N
XLogP2.95
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111667045
2-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136926869
N,N-diethyl-3-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]propanamide
CID 111366859
3-[[[2-[(3,5-dichloro-2-pyridinyl)amino]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942200
3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109464207
2-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]acetamide;dihydrochloride
CID 119893779
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
4-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893797
3-amino-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]butanamide;dihydrochloride
CID 119893789
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide (CID 111667142) is 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide is CCN/C(=N\CCC(=O)N(CC)CC)NCCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
The InChIKey is MRGOWDUJYGFACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF3N5O2/c1-4-23-17(24-8-7-15(28)27(5-2)6-3)25-9-10-29-16-14(19)11-13(12-26-16)18(20,21)22/h11-12H,4-10H2,1-3H3,(H2,23,24,25).
What are the key properties of 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide?
3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide has a molecular weight of 437.89 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111667142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).