3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide

C22H26F3N3O3 — CID 138567596

IUPAC3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide
SMILESCCNc1cc(C(=O)NCCCOC)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3/c1-4-26-20-14-16(21(29)27-12-5-13-30-3)6-11-19(20)15(2)28-17-7-9-18(10-8-17)31-22(23,24)25/h6-11,14,26H,4-5,12-13H2,1-3H3,(H,27,29)/b28-15+
InChIKeyHGCJWPQDERUWRY-RWPZCVJISA-N
MW437.46 g/mol
LogP4.92
Rot. Bonds10

About 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide

3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide (PubChem CID 138567596) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide
PubChem CID138567596
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide
SMILESCCNc1cc(C(=O)NCCCOC)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H26F3N3O3/c1-4-26-20-14-16(21(29)27-12-5-13-30-3)6-11-19(20)15(2)28-17-7-9-18(10-8-17)31-22(23,24)25/h6-11,14,26H,4-5,12-13H2,1-3H3,(H,27,29)/b28-15+
InChIKeyHGCJWPQDERUWRY-RWPZCVJISA-N
XLogP4.92
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone
CID 126745305
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
N-[3-(3-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 142629544
4-(ethylamino)-N-(3-methoxypropyl)benzamide
CID 62167523
N-[3-(ethylamino)propyl]-3-methyl-4-[4-(trifluoromethoxy)anilino]benzamide
CID 70810463
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethoxy)benzamide
CID 122324631
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 174391022
2-(ethylamino)-N-(4-methoxybutyl)benzamide
CID 55047330
N-(5-iodopentyl)-4-(trifluoromethoxy)benzamide
CID 107322364
N-[7-[(4-bromobenzoyl)amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 54468916
4-amino-N-ethyl-3-(3-methoxypropylamino)benzamide
CID 63360956

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide?
The IUPAC name of 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide (CID 138567596) is 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide.
What is the SMILES notation for 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide?
The canonical SMILES for 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide is CCNc1cc(C(=O)NCCCOC)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide?
The InChIKey is HGCJWPQDERUWRY-RWPZCVJISA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-4-26-20-14-16(21(29)27-12-5-13-30-3)6-11-19(20)15(2)28-17-7-9-18(10-8-17)31-22(23,24)25/h6-11,14,26H,4-5,12-13H2,1-3H3,(H,27,29)/b28-15+.
What are the key properties of 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide?
3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide has a molecular weight of 437.46 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide is sourced from PubChem (CID 138567596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).