N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide

C20H22F3N3O2 — CID 6736164

IUPACN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
SMILESCN(C)CCCOc1ccc(C=NNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-26(2)12-3-13-28-18-10-4-15(5-11-18)14-24-25-19(27)16-6-8-17(9-7-16)20(21,22)23/h4-11,14H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyLXKCLFROOAUUBG-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.80
Rot. Bonds8

About N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide

N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide (PubChem CID 6736164) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
PubChem CID6736164
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide
SMILESCN(C)CCCOc1ccc(C=NNC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H22F3N3O2/c1-26(2)12-3-13-28-18-10-4-15(5-11-18)14-24-25-19(27)16-6-8-17(9-7-16)20(21,22)23/h4-11,14H,3,12-13H2,1-2H3,(H,25,27)
InChIKeyLXKCLFROOAUUBG-UHFFFAOYSA-N
XLogP3.80
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-propoxy-N-[(E)-(4-propoxyphenyl)methylideneamino]benzamide
CID 133169717
N-[(E)-[4-(diethoxymethyl)phenyl]methylideneamino]-4-[2-(dimethylamino)ethoxy]benzamide
CID 134130402
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-3-(propanoylamino)benzamide
CID 6736148
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
N-[(Z)-(4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 92658946
2-(4-tert-butylphenoxy)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 2353273
N-[(4-bromophenyl)methylideneamino]-4-hexoxybenzamide
CID 4930486
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
2-[4-[(Z)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 9466108

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide (CID 6736164) is N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide is CN(C)CCCOc1ccc(C=NNC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide?
The InChIKey is LXKCLFROOAUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-26(2)12-3-13-28-18-10-4-15(5-11-18)14-24-25-19(27)16-6-8-17(9-7-16)20(21,22)23/h4-11,14H,3,12-13H2,1-2H3,(H,25,27).
What are the key properties of N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide?
N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 6736164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).